4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid

C16H12ClNO6 — CID 45430005

IUPAC4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCO3)c(Cl)cc1C(=O)O
InChIInChI=1S/C16H12ClNO6/c1-22-13-6-11(10(17)5-9(13)16(20)21)18-15(19)8-2-3-12-14(4-8)24-7-23-12/h2-6H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyDKGIADSRRCSCTG-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.03
Rot. Bonds4

About 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid

4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid (PubChem CID 45430005) has the molecular formula C16H12ClNO6 and a molecular weight of 349.73 g/mol. Its IUPAC name is 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid
PubChem CID45430005
Molecular FormulaC16H12ClNO6
Molecular Weight349.73 g/mol
Exact Mass349.04
IUPAC Name4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCO3)c(Cl)cc1C(=O)O
InChIInChI=1S/C16H12ClNO6/c1-22-13-6-11(10(17)5-9(13)16(20)21)18-15(19)8-2-3-12-14(4-8)24-7-23-12/h2-6H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyDKGIADSRRCSCTG-UHFFFAOYSA-N
XLogP3.03
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methoxy-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 45429951
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
5-chloro-2-methoxy-4-(pyridazine-4-carbonylamino)benzoic acid
CID 104669440
5-chloro-4-(furan-3-carbonylamino)-2-methoxybenzoic acid
CID 43614418
N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17427560
N-(4,5-dimethoxy-2-nitrophenyl)-1,3-benzodioxole-5-carboxamide
CID 110443650
5-chloro-4-[(5-chlorothiophene-2-carbonyl)amino]-2-methoxybenzoic acid
CID 43406221
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
5-chloro-2-methoxy-4-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 45429945
2-[(3,4-dichlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16776960
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 5187446

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid (CID 45430005) is 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid is COc1cc(NC(=O)c2ccc3c(c2)OCO3)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid?
The InChIKey is DKGIADSRRCSCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO6/c1-22-13-6-11(10(17)5-9(13)16(20)21)18-15(19)8-2-3-12-14(4-8)24-7-23-12/h2-6H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid?
4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid has a molecular weight of 349.73 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxole-5-carbonylamino)-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 45430005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).