2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid

C22H20N2O4 — CID 163702337

IUPAC2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)C2=CCCC=C2c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H20N2O4/c1-14(25)23-15-10-12-16(13-11-15)24-21(26)19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(27)28/h3,5-13H,2,4H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyKCCBHZJWYLSUQP-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.09
Rot. Bonds5

About 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid

2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid (PubChem CID 163702337) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid
PubChem CID163702337
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)C2=CCCC=C2c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H20N2O4/c1-14(25)23-15-10-12-16(13-11-15)24-21(26)19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(27)28/h3,5-13H,2,4H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyKCCBHZJWYLSUQP-UHFFFAOYSA-N
XLogP4.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid with MolForge

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Related Compounds

2-[2-[(4-acetamidophenyl)carbamoyl]phenyl]benzoic acid
CID 1113667
2-[[4-(2-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 70637125
cobalt;N-phenylacetamide
CID 158689050
4-[(2-acetamidobenzoyl)amino]benzoic acid
CID 3729274
N-(4-acetamidophenyl)-2-(2-cyanophenyl)benzamide
CID 27843811
CID 174682832
CID 174682832
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
N-(4-phenylphenyl)acetamide
CID 19998
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 59879871

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid?
The IUPAC name of 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid (CID 163702337) is 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid.
What is the SMILES notation for 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid?
The canonical SMILES for 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid is CC(=O)Nc1ccc(NC(=O)C2=CCCC=C2c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid?
The InChIKey is KCCBHZJWYLSUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14(25)23-15-10-12-16(13-11-15)24-21(26)19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(27)28/h3,5-13H,2,4H2,1H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid?
2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid has a molecular weight of 376.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-acetamidophenyl)carbamoyl]cyclohexa-1,5-dien-1-yl]benzoic acid is sourced from PubChem (CID 163702337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).