5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid

C22H20ClNO4 — CID 91688516

IUPAC5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccc(C(=O)O)o3)ccc2Cl)cc1
InChIInChI=1S/C22H20ClNO4/c1-22(2,3)15-7-4-13(5-8-15)20(25)24-17-12-14(6-9-16(17)23)18-10-11-19(28-18)21(26)27/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeySNFRRVDUVXSNKC-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.85
Rot. Bonds4

About 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid

5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid (PubChem CID 91688516) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
PubChem CID91688516
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccc(C(=O)O)o3)ccc2Cl)cc1
InChIInChI=1S/C22H20ClNO4/c1-22(2,3)15-7-4-13(5-8-15)20(25)24-17-12-14(6-9-16(17)23)18-10-11-19(28-18)21(26)27/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeySNFRRVDUVXSNKC-UHFFFAOYSA-N
XLogP5.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-chloro-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688518
5-[4-methyl-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688511
5-[4-chloro-3-(propanoylamino)phenyl]furan-2-carboxylic acid
CID 91687991
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenylbenzamide
CID 28668422
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3551441
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 28669941
4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 4506647
5-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687982
5-[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]furan-2-carboxylic acid
CID 91688117
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-propoxybenzamide
CID 28672597

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid (CID 91688516) is 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccc(C(=O)O)o3)ccc2Cl)cc1.
What is the InChIKey of 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid?
The InChIKey is SNFRRVDUVXSNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-22(2,3)15-7-4-13(5-8-15)20(25)24-17-12-14(6-9-16(17)23)18-10-11-19(28-18)21(26)27/h4-12H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid?
5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).