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

C47H56Cl5N4O13P — CID 173260664

IUPAC2-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
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C19H17Cl2NO4.C14H20ClNO2.C11H11Cl2NO2.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;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h7-10H,2-6H2,1H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/b16-10-;;;
InChIKeyXSDVXGCLXDCADO-LSCKKZOKSA-N
MW1093.22 g/mol
LogP8.61
Rot. Bonds15

About 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

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 (PubChem CID 173260664) has the molecular formula C47H56Cl5N4O13P and a molecular weight of 1093.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID173260664
Molecular FormulaC47H56Cl5N4O13P
Molecular Weight1093.22 g/mol
Exact Mass1090.20
IUPAC Name2-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
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C19H17Cl2NO4.C14H20ClNO2.C11H11Cl2NO2.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;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h7-10H,2-6H2,1H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/b16-10-;;;
InChIKeyXSDVXGCLXDCADO-LSCKKZOKSA-N
XLogP8.61
TPSA229.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.22
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 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?
The InChIKey is XSDVXGCLXDCADO-LSCKKZOKSA-N. The full InChI is InChI=1S/C19H17Cl2NO4.C14H20ClNO2.C11H11Cl2NO2.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;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h7-10H,2-6H2,1H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/b16-10-;;;.
What are the key properties of 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?
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 has a molecular weight of 1093.22 g/mol, XLogP of 8.61, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173260664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).