3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid

C45H47Cl4F3N7O16PS — CID 173260454

IUPAC3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid
SMILESCCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.COc1c(Cl)ccc(Cl)c1C(=O)O.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C19H17Cl2NO4.C15H16F3N5O4S.C8H6Cl2O3.C3H8NO5P/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9/h7-10H,2-6H2,1H3;3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24);2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9)/b16-10-;;;
InChIKeyHUACOAWEYAIHEF-LSCKKZOKSA-N
MW1203.75 g/mol
LogP7.92
Rot. Bonds16

About 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid

3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid (PubChem CID 173260454) has the molecular formula C45H47Cl4F3N7O16PS and a molecular weight of 1203.75 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid
PubChem CID173260454
Molecular FormulaC45H47Cl4F3N7O16PS
Molecular Weight1203.75 g/mol
Exact Mass1201.12
IUPAC Name3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid
SMILESCCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.COc1c(Cl)ccc(Cl)c1C(=O)O.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C19H17Cl2NO4.C15H16F3N5O4S.C8H6Cl2O3.C3H8NO5P/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9/h7-10H,2-6H2,1H3;3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24);2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9)/b16-10-;;;
InChIKeyHUACOAWEYAIHEF-LSCKKZOKSA-N
XLogP7.92
TPSA340.24 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.75
LogP ≤ 57.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid with MolForge

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Related Compounds

(carboxymethylamino)methyl-hydroxyphosphinate;3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
CID 173260685
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
CID 173259990
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 173262015
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid
CID 173260705
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 173261714
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;trimethylsulfanium
CID 173262052
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid
CID 173262477
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;2-(phosphonomethylamino)acetic acid
CID 173260664
(carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173261297
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
CID 173260640
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid
CID 173261361
(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
CID 173260312

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid (CID 173260454) is 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid is CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.COc1c(Cl)ccc(Cl)c1C(=O)O.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid?
The InChIKey is HUACOAWEYAIHEF-LSCKKZOKSA-N. The full InChI is InChI=1S/C19H17Cl2NO4.C15H16F3N5O4S.C8H6Cl2O3.C3H8NO5P/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9/h7-10H,2-6H2,1H3;3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24);2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9)/b16-10-;;;.
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid?
3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid has a molecular weight of 1203.75 g/mol, XLogP of 7.92, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173260454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).