(1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione

C31H30O8 — CID 70694921

IUPAC(1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc1O
InChIInChI=1S/C31H30O8/c1-35-27-17-12-20(19-26(27)34)18-23(24(32)15-13-21-8-6-10-28(36-2)30(21)38-4)25(33)16-14-22-9-7-11-29(37-3)31(22)39-5/h6-19,34H,1-5H3/b15-13+,16-14+
InChIKeyZVQNJIHWQWNIHJ-WXUKJITCSA-N
MW530.57 g/mol
LogP5.38
Rot. Bonds12

About (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione (PubChem CID 70694921) has the molecular formula C31H30O8 and a molecular weight of 530.57 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
PubChem CID70694921
Molecular FormulaC31H30O8
Molecular Weight530.57 g/mol
Exact Mass530.19
IUPAC Name(1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc1O
InChIInChI=1S/C31H30O8/c1-35-27-17-12-20(19-26(27)34)18-23(24(32)15-13-21-8-6-10-28(36-2)30(21)38-4)25(33)16-14-22-9-7-11-29(37-3)31(22)39-5/h6-19,34H,1-5H3/b15-13+,16-14+
InChIKeyZVQNJIHWQWNIHJ-WXUKJITCSA-N
XLogP5.38
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione (CID 70694921) is (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione is COc1ccc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc1O.
What is the InChIKey of (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione?
The InChIKey is ZVQNJIHWQWNIHJ-WXUKJITCSA-N. The full InChI is InChI=1S/C31H30O8/c1-35-27-17-12-20(19-26(27)34)18-23(24(32)15-13-21-8-6-10-28(36-2)30(21)38-4)25(33)16-14-22-9-7-11-29(37-3)31(22)39-5/h6-19,34H,1-5H3/b15-13+,16-14+.
What are the key properties of (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione has a molecular weight of 530.57 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 70694921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).