4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid

C20H16ClNO4 — CID 167593834

IUPAC4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid
SMILESO=C(Nc1ccccc1)c1cc(C(=O)O)c(CCc2ccco2)cc1Cl
InChIInChI=1S/C20H16ClNO4/c21-18-11-13(8-9-15-7-4-10-26-15)16(20(24)25)12-17(18)19(23)22-14-5-2-1-3-6-14/h1-7,10-12H,8-9H2,(H,22,23)(H,24,25)
InChIKeyITWKOFZFVOGIHT-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.67
Rot. Bonds6

About 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid

4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid (PubChem CID 167593834) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid
PubChem CID167593834
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid
SMILESO=C(Nc1ccccc1)c1cc(C(=O)O)c(CCc2ccco2)cc1Cl
InChIInChI=1S/C20H16ClNO4/c21-18-11-13(8-9-15-7-4-10-26-15)16(20(24)25)12-17(18)19(23)22-14-5-2-1-3-6-14/h1-7,10-12H,8-9H2,(H,22,23)(H,24,25)
InChIKeyITWKOFZFVOGIHT-UHFFFAOYSA-N
XLogP4.67
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid
CID 162250451
benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate
CID 58344447
2-chloro-N-(4-chlorophenyl)-5-(furan-2-ylmethylsulfamoyl)benzamide
CID 25036124
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573
2-[2-(furan-2-yl)ethylamino]-N-phenylpropanamide
CID 60638620
N'-benzyl-N'-(furan-2-ylmethyl)-N-phenyloxamide
CID 75493351
4-amino-2-chloro-5-methoxy-N-phenylbenzamide
CID 66664690
4-[(2-bromofuran-3-carbonyl)amino]-2-chlorobenzoic acid
CID 106850976
3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 82811030
N-[4-(furan-2-yl)but-1-en-2-yl]aniline
CID 89186730
6-(furan-2-ylmethylamino)-N-phenylpyrimidine-4-carboxamide
CID 109346189
2-chloro-4-(furan-2-ylmethoxy)benzoic acid
CID 62946408

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid?
The IUPAC name of 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid (CID 167593834) is 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid?
The canonical SMILES for 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid is O=C(Nc1ccccc1)c1cc(C(=O)O)c(CCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid?
The InChIKey is ITWKOFZFVOGIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c21-18-11-13(8-9-15-7-4-10-26-15)16(20(24)25)12-17(18)19(23)22-14-5-2-1-3-6-14/h1-7,10-12H,8-9H2,(H,22,23)(H,24,25).
What are the key properties of 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid?
4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid has a molecular weight of 369.80 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid is sourced from PubChem (CID 167593834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).