2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid

C24H23NO4 — CID 143234359

IUPAC2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid
SMILESCOc1ccccc1C1=CC=C(CCC(=O)Nc2ccccc2C(=O)O)CC=C1
InChIInChI=1S/C24H23NO4/c1-29-22-12-5-3-9-19(22)18-8-6-7-17(13-15-18)14-16-23(26)25-21-11-4-2-10-20(21)24(27)28/h2-6,8-13,15H,7,14,16H2,1H3,(H,25,26)(H,27,28)
InChIKeyKWQAXJFRMNSGMJ-UHFFFAOYSA-N
MW389.45 g/mol
LogP5.08
Rot. Bonds7

About 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid

2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid (PubChem CID 143234359) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid
PubChem CID143234359
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid
SMILESCOc1ccccc1C1=CC=C(CCC(=O)Nc2ccccc2C(=O)O)CC=C1
InChIInChI=1S/C24H23NO4/c1-29-22-12-5-3-9-19(22)18-8-6-7-17(13-15-18)14-16-23(26)25-21-11-4-2-10-20(21)24(27)28/h2-6,8-13,15H,7,14,16H2,1H3,(H,25,26)(H,27,28)
InChIKeyKWQAXJFRMNSGMJ-UHFFFAOYSA-N
XLogP5.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-methoxyanilino)acetyl]amino]benzoic acid
CID 18929239
methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 110333154
2-[3-(4-cyclobutyloxy-3-methoxyphenyl)propanoylamino]benzoic acid
CID 134470018
methyl 2-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 17360384
N-(2-methoxyphenyl)-3-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334805
4-[2-[(2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 851954
2-[3-[4-(2-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
N,3-bis(2-methoxyphenyl)propanamide
CID 17394407
3-(2,6-dimethoxyphenyl)-N-(2-methoxyphenyl)propanamide
CID 100789518
2-(3-pyridin-2-ylpropanoylamino)benzoic acid
CID 110468304
3-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)propanamide
CID 26727200

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid (CID 143234359) is 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid is COc1ccccc1C1=CC=C(CCC(=O)Nc2ccccc2C(=O)O)CC=C1.
What is the InChIKey of 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid?
The InChIKey is KWQAXJFRMNSGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-29-22-12-5-3-9-19(22)18-8-6-7-17(13-15-18)14-16-23(26)25-21-11-4-2-10-20(21)24(27)28/h2-6,8-13,15H,7,14,16H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid?
2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid has a molecular weight of 389.45 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methoxyphenyl)cyclohepta-1,3,5-trien-1-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 143234359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).