4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid

C19H18ClNO4 — CID 14186458

IUPAC4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid
SMILESCC1(C)CCOc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C19H18ClNO4/c1-19(2)7-8-25-16-14(19)9-12(10-15(16)20)17(22)21-13-5-3-11(4-6-13)18(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMNHNGQBBHIZKDQ-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.35
Rot. Bonds3

About 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid

4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid (PubChem CID 14186458) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid
PubChem CID14186458
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid
SMILESCC1(C)CCOc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C19H18ClNO4/c1-19(2)7-8-25-16-14(19)9-12(10-15(16)20)17(22)21-13-5-3-11(4-6-13)18(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMNHNGQBBHIZKDQ-UHFFFAOYSA-N
XLogP4.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

2-[[(3,5-Dichloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid
CID 1295868
4-[(3,5-Dichloro-4-ethoxybenzoyl)amino]benzoic acid
CID 1297554
3-[[(3-Chloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid
CID 839457
3-[(3-Chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid
CID 839470
3-[(3,5-Dichloro-4-ethoxybenzoyl)amino]benzoic acid
CID 1026303
N-2-biphenylyl-3-chloro-4-ethoxybenzamide
CID 1297226
4-[(4,4-Dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid
CID 14186460
4-[8-[(8-Chloro-4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 145990810
5-[(3-Chloro-4-methoxybenzoyl)amino]isophthalic acid
CID 891556
4-[(3-Chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid
CID 67042254
4-[8-[(8-Chloro-4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848027
4-[[3-[[2-Chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid
CID 155154217

Frequently Asked Questions

What is the IUPAC name of 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid (CID 14186458) is 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid is CC1(C)CCOc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid?
The InChIKey is MNHNGQBBHIZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-19(2)7-8-25-16-14(19)9-12(10-15(16)20)17(22)21-13-5-3-11(4-6-13)18(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid?
4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid has a molecular weight of 359.81 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-chloro-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)amino]benzoic acid is sourced from PubChem (CID 14186458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).