4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid

C19H14BrNO4 — CID 28669670

IUPAC4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C19H14BrNO4/c1-11-10-13(19(23)24)4-7-15(11)21-18(22)17-9-8-16(25-17)12-2-5-14(20)6-3-12/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyPWDYNXGFZPGBAG-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.97
Rot. Bonds4

About 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid

4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid (PubChem CID 28669670) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid
PubChem CID28669670
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C19H14BrNO4/c1-11-10-13(19(23)24)4-7-15(11)21-18(22)17-9-8-16(25-17)12-2-5-14(20)6-3-12/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyPWDYNXGFZPGBAG-UHFFFAOYSA-N
XLogP4.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-ethylfuran-2-carbonyl)amino]-3-methylbenzoic acid
CID 43351217
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 27162055
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
5-(3,4-dimethylphenyl)-N-(4-iodo-2-methylphenyl)furan-2-carboxamide
CID 4309569
dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1323777
4-[(5-bromopyridine-2-carbonyl)amino]-3-methylbenzoic acid
CID 62959114
5-(4-bromophenyl)-N-tert-butylfuran-2-carboxamide
CID 1370910
4-[(5-bromo-2-methoxybenzoyl)amino]-3-methylbenzoic acid
CID 28671790
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
CID 17058313
N-(5-amino-2-methoxyphenyl)-5-(4-bromophenyl)furan-2-carboxamide
CID 91689986
4-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28914790
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid (CID 28669670) is 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid?
The InChIKey is PWDYNXGFZPGBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-11-10-13(19(23)24)4-7-15(11)21-18(22)17-9-8-16(25-17)12-2-5-14(20)6-3-12/h2-10H,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid?
4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid has a molecular weight of 400.23 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 28669670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).