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

C31H29BrO8 — CID 70686563

IUPAC(1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc(Br)c1O
InChIInChI=1S/C31H29BrO8/c1-36-26-10-6-8-20(30(26)39-4)12-14-24(33)22(16-19-17-23(32)29(35)28(18-19)38-3)25(34)15-13-21-9-7-11-27(37-2)31(21)40-5/h6-18,35H,1-5H3/b14-12+,15-13+
InChIKeyGJLRQCQZYONLSG-QUMQEAAQSA-N
MW609.47 g/mol
LogP6.15
Rot. Bonds12

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

(1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 70686563) has the molecular formula C31H29BrO8 and a molecular weight of 609.47 g/mol. Its IUPAC name is (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID70686563
Molecular FormulaC31H29BrO8
Molecular Weight609.47 g/mol
Exact Mass608.10
IUPAC Name(1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc(Br)c1O
InChIInChI=1S/C31H29BrO8/c1-36-26-10-6-8-20(30(26)39-4)12-14-24(33)22(16-19-17-23(32)29(35)28(18-19)38-3)25(34)15-13-21-9-7-11-27(37-2)31(21)40-5/h6-18,35H,1-5H3/b14-12+,15-13+
InChIKeyGJLRQCQZYONLSG-QUMQEAAQSA-N
XLogP6.15
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.47
LogP ≤ 56.15
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)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 70686563) is (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc(Br)c1O.
What is the InChIKey of (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is GJLRQCQZYONLSG-QUMQEAAQSA-N. The full InChI is InChI=1S/C31H29BrO8/c1-36-26-10-6-8-20(30(26)39-4)12-14-24(33)22(16-19-17-23(32)29(35)28(18-19)38-3)25(34)15-13-21-9-7-11-27(37-2)31(21)40-5/h6-18,35H,1-5H3/b14-12+,15-13+.
What are the key properties of (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 609.47 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 70686563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).