(3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid

C24H24N2O7 — CID 89366686

IUPAC(3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C(/C)c1ccccc1NC(=O)CCc1cc(O)c(O)c([N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C24H24N2O7/c1-3-6-16(14-23(29)30)11-15(2)18-7-4-5-8-19(18)25-22(28)10-9-17-12-20(26(32)33)24(31)21(27)13-17/h3-8,11-13,27,31H,1,9-10,14H2,2H3,(H,25,28)(H,29,30)/b15-11+,16-6+
InChIKeyTYMXGFMUWWWXMM-YDGYGYSFSA-N
MW452.46 g/mol
LogP4.57
Rot. Bonds10

About (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid

(3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid (PubChem CID 89366686) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid
PubChem CID89366686
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Name(3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C(/C)c1ccccc1NC(=O)CCc1cc(O)c(O)c([N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C24H24N2O7/c1-3-6-16(14-23(29)30)11-15(2)18-7-4-5-8-19(18)25-22(28)10-9-17-12-20(26(32)33)24(31)21(27)13-17/h3-8,11-13,27,31H,1,9-10,14H2,2H3,(H,25,28)(H,29,30)/b15-11+,16-6+
InChIKeyTYMXGFMUWWWXMM-YDGYGYSFSA-N
XLogP4.57
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid
CID 89366685
2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid
CID 59594904
2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
CID 141007938
3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid
CID 18990355
1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one;hydrochloride
CID 18990352
N-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-[(2-nitrobenzoyl)amino]benzamide
CID 145008543
N-(2-hydroxy-6-nitrophenyl)-3-phenylpropanamide
CID 107681392
N-(2-amino-5-chloro-3-nitrophenyl)-3-phenylpropanamide
CID 118727818
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid?
The IUPAC name of (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid (CID 89366686) is (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid.
What is the SMILES notation for (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid?
The canonical SMILES for (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid is C=C/C=C(\C=C(/C)c1ccccc1NC(=O)CCc1cc(O)c(O)c([N+](=O)[O-])c1)CC(=O)O.
What is the InChIKey of (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid?
The InChIKey is TYMXGFMUWWWXMM-YDGYGYSFSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-3-6-16(14-23(29)30)11-15(2)18-7-4-5-8-19(18)25-22(28)10-9-17-12-20(26(32)33)24(31)21(27)13-17/h3-8,11-13,27,31H,1,9-10,14H2,2H3,(H,25,28)(H,29,30)/b15-11+,16-6+.
What are the key properties of (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid?
(3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid has a molecular weight of 452.46 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid is sourced from PubChem (CID 89366686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).