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

C34H36O11 — CID 123132176

IUPAC4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=C(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C34H36O11/c1-38-26-18-22(19-27(39-2)32(26)37)13-23(24(35)11-9-20-14-28(40-3)33(44-7)29(15-20)41-4)25(36)12-10-21-16-30(42-5)34(45-8)31(17-21)43-6/h9-19,37H,1-8H3
InChIKeyURUFXWBHXZLWIR-UHFFFAOYSA-N
MW620.65 g/mol
LogP5.41
Rot. Bonds15

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

4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 123132176) has the molecular formula C34H36O11 and a molecular weight of 620.65 g/mol. Its IUPAC name is 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID123132176
Molecular FormulaC34H36O11
Molecular Weight620.65 g/mol
Exact Mass620.23
IUPAC Name4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=C(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C34H36O11/c1-38-26-18-22(19-27(39-2)32(26)37)13-23(24(35)11-9-20-14-28(40-3)33(44-7)29(15-20)41-4)25(36)12-10-21-16-30(42-5)34(45-8)31(17-21)43-6/h9-19,37H,1-8H3
InChIKeyURUFXWBHXZLWIR-UHFFFAOYSA-N
XLogP5.41
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162822304

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 123132176) is 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(C=C(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1O.
What is the InChIKey of 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is URUFXWBHXZLWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O11/c1-38-26-18-22(19-27(39-2)32(26)37)13-23(24(35)11-9-20-14-28(40-3)33(44-7)29(15-20)41-4)25(36)12-10-21-16-30(42-5)34(45-8)31(17-21)43-6/h9-19,37H,1-8H3.
What are the key properties of 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione?
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 620.65 g/mol, XLogP of 5.41, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123132176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).