(3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid

C23H22N2O7 — CID 89366685

IUPAC(3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid
SMILESC=C/C(=C\C(=C/C)CC(=O)O)c1ccccc1NC(=O)Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O7/c1-3-14(13-22(28)29)9-16(4-2)17-7-5-6-8-18(17)24-21(27)12-15-10-19(25(31)32)23(30)20(26)11-15/h3-11,26,30H,2,12-13H2,1H3,(H,24,27)(H,28,29)/b14-3+,16-9+
InChIKeyNHUPJLDTJYSRCI-ZFDMWBGCSA-N
MW438.44 g/mol
LogP4.18
Rot. Bonds9

About (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid

(3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid (PubChem CID 89366685) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid.

Molecular Properties

Compound Name(3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid
PubChem CID89366685
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name(3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid
SMILESC=C/C(=C\C(=C/C)CC(=O)O)c1ccccc1NC(=O)Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N2O7/c1-3-14(13-22(28)29)9-16(4-2)17-7-5-6-8-18(17)24-21(27)12-15-10-19(25(31)32)23(30)20(26)11-15/h3-11,26,30H,2,12-13H2,1H3,(H,24,27)(H,28,29)/b14-3+,16-9+
InChIKeyNHUPJLDTJYSRCI-ZFDMWBGCSA-N
XLogP4.18
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid?
The IUPAC name of (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid (CID 89366685) is (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid.
What is the SMILES notation for (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid?
The canonical SMILES for (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid is C=C/C(=C\C(=C/C)CC(=O)O)c1ccccc1NC(=O)Cc1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid?
The InChIKey is NHUPJLDTJYSRCI-ZFDMWBGCSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-3-14(13-22(28)29)9-16(4-2)17-7-5-6-8-18(17)24-21(27)12-15-10-19(25(31)32)23(30)20(26)11-15/h3-11,26,30H,2,12-13H2,1H3,(H,24,27)(H,28,29)/b14-3+,16-9+.
What are the key properties of (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid?
(3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid has a molecular weight of 438.44 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid is sourced from PubChem (CID 89366685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).