5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid

C24H26ClNO4 — CID 175774067

IUPAC5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)Nc2c(C(=O)O)oc3ccc(Cl)cc23)cc(C(C)(C)C)c1
InChIInChI=1S/C24H26ClNO4/c1-23(2,3)14-9-13(10-15(11-14)24(4,5)6)21(27)26-19-17-12-16(25)7-8-18(17)30-20(19)22(28)29/h7-12H,1-6H3,(H,26,27)(H,28,29)
InChIKeyMEHWEYOHUSVXDH-UHFFFAOYSA-N
MW427.93 g/mol
LogP6.63
Rot. Bonds3

About 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid

5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid (PubChem CID 175774067) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid
PubChem CID175774067
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)Nc2c(C(=O)O)oc3ccc(Cl)cc23)cc(C(C)(C)C)c1
InChIInChI=1S/C24H26ClNO4/c1-23(2,3)14-9-13(10-15(11-14)24(4,5)6)21(27)26-19-17-12-16(25)7-8-18(17)30-20(19)22(28)29/h7-12H,1-6H3,(H,26,27)(H,28,29)
InChIKeyMEHWEYOHUSVXDH-UHFFFAOYSA-N
XLogP6.63
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzamido-5-chloro-1-benzofuran-2-carboxamide
CID 19661939
3-acetamido-5-chloro-1-benzofuran-2-carboxylate
CID 6949708
3,5-dichloro-1-benzofuran-2-carboxylic acid
CID 124505874
5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid
CID 175773994
3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid
CID 178121475
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
N-(4-tert-butylphenyl)-6-chloro-4-oxochromene-2-carboxamide
CID 9203867
4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119204062
N-[5-chloro-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 574776
5-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 115884342
5-chloro-3-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55381019
(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 68983003

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid (CID 175774067) is 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid is CC(C)(C)c1cc(C(=O)Nc2c(C(=O)O)oc3ccc(Cl)cc23)cc(C(C)(C)C)c1.
What is the InChIKey of 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is MEHWEYOHUSVXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-23(2,3)14-9-13(10-15(11-14)24(4,5)6)21(27)26-19-17-12-16(25)7-8-18(17)30-20(19)22(28)29/h7-12H,1-6H3,(H,26,27)(H,28,29).
What are the key properties of 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid?
5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 427.93 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175774067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).