(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one

C21H18N2O10 — CID 90668286

IUPAC(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H18N2O10/c1-32-18-9-12(7-16(20(18)26)22(28)29)3-5-14(24)11-15(25)6-4-13-8-17(23(30)31)21(27)19(10-13)33-2/h3-11,24,26-27H,1-2H3/b5-3+,6-4+,14-11-
InChIKeyQRKTUJKCVIQROM-LJFKNHCYSA-N
MW458.38 g/mol
LogP3.67
Rot. Bonds9

About (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one (PubChem CID 90668286) has the molecular formula C21H18N2O10 and a molecular weight of 458.38 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one
PubChem CID90668286
Molecular FormulaC21H18N2O10
Molecular Weight458.38 g/mol
Exact Mass458.10
IUPAC Name(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H18N2O10/c1-32-18-9-12(7-16(20(18)26)22(28)29)3-5-14(24)11-15(25)6-4-13-8-17(23(30)31)21(27)19(10-13)33-2/h3-11,24,26-27H,1-2H3/b5-3+,6-4+,14-11-
InChIKeyQRKTUJKCVIQROM-LJFKNHCYSA-N
XLogP3.67
TPSA182.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one (CID 90668286) is (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one is COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one?
The InChIKey is QRKTUJKCVIQROM-LJFKNHCYSA-N. The full InChI is InChI=1S/C21H18N2O10/c1-32-18-9-12(7-16(20(18)26)22(28)29)3-5-14(24)11-15(25)6-4-13-8-17(23(30)31)21(27)19(10-13)33-2/h3-11,24,26-27H,1-2H3/b5-3+,6-4+,14-11-.
What are the key properties of (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one has a molecular weight of 458.38 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 90668286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).