5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid

C43H53Cl5N5O12P — CID 173261089

IUPAC5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
SMILESC#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H14Cl2N2O3.C14H20ClNO2.C11H11Cl2NO2.C3H8NO5P/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)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/h1,7-8H,6H2,2-4H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyRCMIAOGMJYUPCU-UHFFFAOYSA-N
MW1040.16 g/mol
LogP7.97
Rot. Bonds14

About 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid

5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid (PubChem CID 173261089) has the molecular formula C43H53Cl5N5O12P and a molecular weight of 1040.16 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
PubChem CID173261089
Molecular FormulaC43H53Cl5N5O12P
Molecular Weight1040.16 g/mol
Exact Mass1037.19
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
SMILESC#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H14Cl2N2O3.C14H20ClNO2.C11H11Cl2NO2.C3H8NO5P/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)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/h1,7-8H,6H2,2-4H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyRCMIAOGMJYUPCU-UHFFFAOYSA-N
XLogP7.97
TPSA223.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.16
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid (CID 173261089) is 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid is C#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The InChIKey is RCMIAOGMJYUPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3.C14H20ClNO2.C11H11Cl2NO2.C3H8NO5P/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)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/h1,7-8H,6H2,2-4H3;6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid has a molecular weight of 1040.16 g/mol, XLogP of 7.97, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173261089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).