2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

C21H16N2O7 — CID 28686416

IUPAC2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)O)c(O)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O7/c1-12-2-6-15(17(10-12)23(28)29)19-8-4-14(30-19)5-9-20(25)22-13-3-7-16(21(26)27)18(24)11-13/h2-11,24H,1H3,(H,22,25)(H,26,27)/b9-5+
InChIKeyWOZRYNQUSXEVDL-WEVVVXLNSA-N
MW408.37 g/mol
LogP4.22
Rot. Bonds6

About 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 28686416) has the molecular formula C21H16N2O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID28686416
Molecular FormulaC21H16N2O7
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)O)c(O)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O7/c1-12-2-6-15(17(10-12)23(28)29)19-8-4-14(30-19)5-9-20(25)22-13-3-7-16(21(26)27)18(24)11-13/h2-11,24H,1H3,(H,22,25)(H,26,27)/b9-5+
InChIKeyWOZRYNQUSXEVDL-WEVVVXLNSA-N
XLogP4.22
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686408
4-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-hydroxybenzoic acid
CID 28678237
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 3275053
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 51057414
3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-1-naphthalen-1-ylprop-2-en-1-one
CID 4736068
N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 4736077
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid
CID 4892827
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675716
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (CID 28686416) is 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(C(=O)O)c(O)c3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is WOZRYNQUSXEVDL-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H16N2O7/c1-12-2-6-15(17(10-12)23(28)29)19-8-4-14(30-19)5-9-20(25)22-13-3-7-16(21(26)27)18(24)11-13/h2-11,24H,1H3,(H,22,25)(H,26,27)/b9-5+.
What are the key properties of 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 408.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 28686416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).