(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one

C32H32O6 — CID 25003375

IUPAC(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C(C/C=C/c2ccccc2)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H32O6/c1-35-29-19-15-24(21-31(29)37-3)13-17-27(33)26(12-8-11-23-9-6-5-7-10-23)28(34)18-14-25-16-20-30(36-2)32(22-25)38-4/h5-11,13-22,33H,12H2,1-4H3/b11-8+,17-13+,18-14+,27-26-
InChIKeyBWNRAWUHQHLBDL-WYBSQAEWSA-N
MW512.60 g/mol
LogP6.93
Rot. Bonds12

About (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one (PubChem CID 25003375) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one
PubChem CID25003375
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Name(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C(C/C=C/c2ccccc2)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H32O6/c1-35-29-19-15-24(21-31(29)37-3)13-17-27(33)26(12-8-11-23-9-6-5-7-10-23)28(34)18-14-25-16-20-30(36-2)32(22-25)38-4/h5-11,13-22,33H,12H2,1-4H3/b11-8+,17-13+,18-14+,27-26-
InChIKeyBWNRAWUHQHLBDL-WYBSQAEWSA-N
XLogP6.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
CID 175894830
1,7-bis(3,4-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)hepta-1,6-diene-3,5-dione
CID 91286351
(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
CID 173491545
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one (CID 25003375) is (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one is COc1ccc(/C=C/C(=O)/C(C/C=C/c2ccccc2)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one?
The InChIKey is BWNRAWUHQHLBDL-WYBSQAEWSA-N. The full InChI is InChI=1S/C32H32O6/c1-35-29-19-15-24(21-31(29)37-3)13-17-27(33)26(12-8-11-23-9-6-5-7-10-23)28(34)18-14-25-16-20-30(36-2)32(22-25)38-4/h5-11,13-22,33H,12H2,1-4H3/b11-8+,17-13+,18-14+,27-26-.
What are the key properties of (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one has a molecular weight of 512.60 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 25003375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).