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

C22H18N2O6 — CID 28686408

IUPAC3-methyl-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)cc3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O6/c1-13-3-7-17(19(11-13)24(28)29)20-9-5-16(30-20)6-10-21(25)23-18-8-4-15(22(26)27)12-14(18)2/h3-12H,1-2H3,(H,23,25)(H,26,27)/b10-6+
InChIKeyPOWGMRVUTHUSEZ-UXBLZVDNSA-N
MW406.39 g/mol
LogP4.82
Rot. Bonds6

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

3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 28686408) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID28686408
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name3-methyl-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)cc3C)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O6/c1-13-3-7-17(19(11-13)24(28)29)20-9-5-16(30-20)6-10-21(25)23-18-8-4-15(22(26)27)12-14(18)2/h3-12H,1-2H3,(H,23,25)(H,26,27)/b10-6+
InChIKeyPOWGMRVUTHUSEZ-UXBLZVDNSA-N
XLogP4.82
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686416
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 3275053
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28686356
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
3-(5-methylfuran-2-yl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 2933195
3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-1-naphthalen-1-ylprop-2-en-1-one
CID 4736068
(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
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4694940
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (CID 28686408) is 3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-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)cc3C)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is POWGMRVUTHUSEZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-13-3-7-17(19(11-13)24(28)29)20-9-5-16(30-20)6-10-21(25)23-18-8-4-15(22(26)27)12-14(18)2/h3-12H,1-2H3,(H,23,25)(H,26,27)/b10-6+.
What are the key properties of 3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 406.39 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 28686408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).