2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid

C18H16ClNO6 — CID 143409821

IUPAC2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid
SMILESCOc1cc(C(=O)Nc2cc(Cl)cc(C)c2C(=O)O)ccc1OC(C)=O
InChIInChI=1S/C18H16ClNO6/c1-9-6-12(19)8-13(16(9)18(23)24)20-17(22)11-4-5-14(26-10(2)21)15(7-11)25-3/h4-8H,1-3H3,(H,20,22)(H,23,24)
InChIKeyMCEBBWAPDHVWSF-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.53
Rot. Bonds5

About 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid

2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid (PubChem CID 143409821) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid
PubChem CID143409821
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid
SMILESCOc1cc(C(=O)Nc2cc(Cl)cc(C)c2C(=O)O)ccc1OC(C)=O
InChIInChI=1S/C18H16ClNO6/c1-9-6-12(19)8-13(16(9)18(23)24)20-17(22)11-4-5-14(26-10(2)21)15(7-11)25-3/h4-8H,1-3H3,(H,20,22)(H,23,24)
InChIKeyMCEBBWAPDHVWSF-UHFFFAOYSA-N
XLogP3.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]-2-methoxyphenyl] acetate
CID 2993167
[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]amino]carbamoyl]-2-methoxyphenyl] acetate
CID 126230266
[4-[(1,4-dimethyl-2,3-dioxo-7-piperidin-1-ylquinoxalin-6-yl)carbamoyl]-2-methoxyphenyl] acetate
CID 50792247
N-[5-[(4-chloro-2-methylbenzoyl)amino]-2-methylphenyl]-3,4-dimethoxybenzamide
CID 54539819
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
4-amino-N-(4-chloro-2-methylphenyl)-3-methoxybenzamide
CID 104782349
[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate
CID 2233798
3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
N-(4-iodo-2,5-dimethylphenyl)-3,4-dimethoxybenzamide
CID 1296960
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
N-(4-chloro-2-fluorophenyl)-3-methoxy-4-methylbenzamide
CID 26690340

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid?
The IUPAC name of 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid (CID 143409821) is 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid.
What is the SMILES notation for 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid?
The canonical SMILES for 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid is COc1cc(C(=O)Nc2cc(Cl)cc(C)c2C(=O)O)ccc1OC(C)=O.
What is the InChIKey of 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid?
The InChIKey is MCEBBWAPDHVWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-9-6-12(19)8-13(16(9)18(23)24)20-17(22)11-4-5-14(26-10(2)21)15(7-11)25-3/h4-8H,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid?
2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid has a molecular weight of 377.78 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4-chloro-6-methylbenzoic acid is sourced from PubChem (CID 143409821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).