2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline

C53H41Cl4N3O7 — CID 161399121

IUPAC2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline
SMILESCc1ccc(Oc2ccccc2)cc1N.Cc1ccc(Oc2ccccc2)cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)c1ccc(Oc2ccccc2)cc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H13Cl2NO4.C20H15Cl2NO2.C13H13NO/c21-15-7-4-8-16(22)18(15)19(24)23-17-11-13(9-10-14(17)20(25)26)27-12-5-2-1-3-6-12;1-13-10-11-15(25-14-6-3-2-4-7-14)12-18(13)23-20(24)19-16(21)8-5-9-17(19)22;1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11/h1-11H,(H,23,24)(H,25,26);2-12H,1H3,(H,23,24);2-9H,14H2,1H3
InChIKeyVTZRFWVCDALUFF-UHFFFAOYSA-N
MW973.74 g/mol
LogP15.45
Rot. Bonds11

About 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline

2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline (PubChem CID 161399121) has the molecular formula C53H41Cl4N3O7 and a molecular weight of 973.74 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline
PubChem CID161399121
Molecular FormulaC53H41Cl4N3O7
Molecular Weight973.74 g/mol
Exact Mass971.17
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline
SMILESCc1ccc(Oc2ccccc2)cc1N.Cc1ccc(Oc2ccccc2)cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)c1ccc(Oc2ccccc2)cc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H13Cl2NO4.C20H15Cl2NO2.C13H13NO/c21-15-7-4-8-16(22)18(15)19(24)23-17-11-13(9-10-14(17)20(25)26)27-12-5-2-1-3-6-12;1-13-10-11-15(25-14-6-3-2-4-7-14)12-18(13)23-20(24)19-16(21)8-5-9-17(19)22;1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11/h1-11H,(H,23,24)(H,25,26);2-12H,1H3,(H,23,24);2-9H,14H2,1H3
InChIKeyVTZRFWVCDALUFF-UHFFFAOYSA-N
XLogP15.45
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.74
LogP ≤ 515.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 159978485
2-[(3,5-dichlorobenzoyl)amino]-4-phenoxybenzoic acid
CID 67344063
2-[(2-hydroxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67343612
2,6-dichloro-N-(2,5-dimethylphenyl)benzamide
CID 3534518
N-(2-amino-5-methoxyphenyl)-2,6-dichlorobenzamide
CID 63257918
2-[(3-amino-4-methylbenzoyl)amino]-6-chlorobenzoic acid
CID 63723613
N-(5-amino-2-methylphenyl)-4-phenoxybenzamide
CID 57326481
2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67342997
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906
2-benzamido-4-(3-fluorophenoxy)benzoic acid
CID 67341850
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid
CID 67343527
4-phenoxy-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 67343096

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline (CID 161399121) is 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline is Cc1ccc(Oc2ccccc2)cc1N.Cc1ccc(Oc2ccccc2)cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)c1ccc(Oc2ccccc2)cc1NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline?
The InChIKey is VTZRFWVCDALUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO4.C20H15Cl2NO2.C13H13NO/c21-15-7-4-8-16(22)18(15)19(24)23-17-11-13(9-10-14(17)20(25)26)27-12-5-2-1-3-6-12;1-13-10-11-15(25-14-6-3-2-4-7-14)12-18(13)23-20(24)19-16(21)8-5-9-17(19)22;1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11/h1-11H,(H,23,24)(H,25,26);2-12H,1H3,(H,23,24);2-9H,14H2,1H3.
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline?
2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline has a molecular weight of 973.74 g/mol, XLogP of 15.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline is sourced from PubChem (CID 161399121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).