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

C31H29BrO8 — CID 70696974

IUPAC(1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(OC)c(/C=C/C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1
InChIInChI=1S/C31H29BrO8/c1-36-22-8-12-28(38-3)20(17-22)6-10-26(33)24(14-19-15-25(32)31(35)30(16-19)40-5)27(34)11-7-21-18-23(37-2)9-13-29(21)39-4/h6-18,35H,1-5H3/b10-6+,11-7+
InChIKeyRSFFDFLKMYMQOG-JMQWPVDRSA-N
MW609.47 g/mol
LogP6.15
Rot. Bonds12

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

(1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 70696974) 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(2,5-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(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID70696974
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(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(OC)c(/C=C/C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1
InChIInChI=1S/C31H29BrO8/c1-36-22-8-12-28(38-3)20(17-22)6-10-26(33)24(14-19-15-25(32)31(35)30(16-19)40-5)27(34)11-7-21-18-23(37-2)9-13-29(21)39-4/h6-18,35H,1-5H3/b10-6+,11-7+
InChIKeyRSFFDFLKMYMQOG-JMQWPVDRSA-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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Related Compounds

4-(4-Hydroxy-3-methoxybenzylidene)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 44195235
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxybenzylidene)hepta-1,6-diene-3,5-dione
CID 49851904
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(5-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553676
(1E,6E)-1-(2-hydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68556085
(1E,6E)-4-[(2,3-dimethoxyphenyl)methylidene]-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 49850574
(1E,6E)-4-[(2,5-dimethoxyphenyl)methylidene]-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 49852005
4-(3,4-Dimethoxybenzylidene)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 49852108
(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
(1E,6E)-1,7-bis(2,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 70686564
(1E,6E)-1,7-bis(2,5-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 70688684
(1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 70692884
(1E,6E)-1,7-bis(2,3-dimethoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 70694921

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,5-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(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 70696974) is (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,5-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(2,5-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(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is COc1ccc(OC)c(/C=C/C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1.
What is the InChIKey of (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is RSFFDFLKMYMQOG-JMQWPVDRSA-N. The full InChI is InChI=1S/C31H29BrO8/c1-36-22-8-12-28(38-3)20(17-22)6-10-26(33)24(14-19-15-25(32)31(35)30(16-19)40-5)27(34)11-7-21-18-23(37-2)9-13-29(21)39-4/h6-18,35H,1-5H3/b10-6+,11-7+.
What are the key properties of (1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,7-bis(2,5-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(2,5-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 70696974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).