2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid

C21H16Cl2N2O4 — CID 147644225

IUPAC2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid
SMILESNC(=O)c1cccc(COc2ccc(Cl)c(Nc3ccccc3C(=O)O)c2Cl)c1
InChIInChI=1S/C21H16Cl2N2O4/c22-15-8-9-17(29-11-12-4-3-5-13(10-12)20(24)26)18(23)19(15)25-16-7-2-1-6-14(16)21(27)28/h1-10,25H,11H2,(H2,24,26)(H,27,28)
InChIKeyGIFLWOFQYPWINR-UHFFFAOYSA-N
MW431.28 g/mol
LogP5.11
Rot. Bonds7

About 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid

2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid (PubChem CID 147644225) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid.

Molecular Properties

Compound Name2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid
PubChem CID147644225
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Name2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid
SMILESNC(=O)c1cccc(COc2ccc(Cl)c(Nc3ccccc3C(=O)O)c2Cl)c1
InChIInChI=1S/C21H16Cl2N2O4/c22-15-8-9-17(29-11-12-4-3-5-13(10-12)20(24)26)18(23)19(15)25-16-7-2-1-6-14(16)21(27)28/h1-10,25H,11H2,(H2,24,26)(H,27,28)
InChIKeyGIFLWOFQYPWINR-UHFFFAOYSA-N
XLogP5.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.28
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-carbamoylphenoxy)methyl]benzoic acid
CID 24691110
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
2-[[3-[(4-carbamoylphenyl)methoxy]-2,6-dichlorophenyl]methyl]benzoate;2-[[3-[(2-carboxylatophenyl)methoxy]-2,6-dichlorophenyl]methyl]benzoate;2-[[3-[(3-carboxylatophenyl)methoxy]-2,6-dichlorophenyl]methyl]benzoate;2-[[3-[(4-carboxylatophenyl)methoxy]-2,6-dichlorophenyl]methyl]benzoate
CID 158107933
N-[(3-carbamoylphenyl)methyl]-2-[(4-chlorophenyl)methoxy]benzamide
CID 32636544
3-[(4-amino-2,6-dichlorophenoxy)methyl]benzamide
CID 43351625
4-[(3-bromophenyl)methoxy]-3-chlorobenzamide
CID 91683338
3-[(2-bromo-4-methylphenoxy)methyl]benzamide
CID 28602474
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
N-[(3-carbamoylphenyl)methyl]-2-[(2-chlorophenyl)methoxy]benzamide
CID 32636545
2-(3,6-dichloro-2-methylanilino)benzoic acid
CID 76852316
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841250

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid?
The IUPAC name of 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid (CID 147644225) is 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid.
What is the SMILES notation for 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid?
The canonical SMILES for 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid is NC(=O)c1cccc(COc2ccc(Cl)c(Nc3ccccc3C(=O)O)c2Cl)c1.
What is the InChIKey of 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid?
The InChIKey is GIFLWOFQYPWINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c22-15-8-9-17(29-11-12-4-3-5-13(10-12)20(24)26)18(23)19(15)25-16-7-2-1-6-14(16)21(27)28/h1-10,25H,11H2,(H2,24,26)(H,27,28).
What are the key properties of 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid?
2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid has a molecular weight of 431.28 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-carbamoylphenyl)methoxy]-2,6-dichloroanilino]benzoic acid is sourced from PubChem (CID 147644225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).