(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one

C31H32O7 — CID 134154747

IUPAC(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1
InChIInChI=1S/C31H32O7/c1-33-24-13-8-21(9-14-24)7-10-22-17-25(34-2)18-29(36-4)27(22)15-11-23(32)12-16-28-30(37-5)19-26(35-3)20-31(28)38-6/h7-20H,1-6H3/b10-7+,15-11+,16-12+
InChIKeyDSOVFYQVBKPNBF-NSISIHQKSA-N
MW516.59 g/mol
LogP6.20
Rot. Bonds12

About (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 134154747) has the molecular formula C31H32O7 and a molecular weight of 516.59 g/mol. Its IUPAC name is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID134154747
Molecular FormulaC31H32O7
Molecular Weight516.59 g/mol
Exact Mass516.21
IUPAC Name(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1
InChIInChI=1S/C31H32O7/c1-33-24-13-8-21(9-14-24)7-10-22-17-25(34-2)18-29(36-4)27(22)15-11-23(32)12-16-28-30(37-5)19-26(35-3)20-31(28)38-6/h7-20H,1-6H3/b10-7+,15-11+,16-12+
InChIKeyDSOVFYQVBKPNBF-NSISIHQKSA-N
XLogP6.20
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one (CID 134154747) is (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1.
What is the InChIKey of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is DSOVFYQVBKPNBF-NSISIHQKSA-N. The full InChI is InChI=1S/C31H32O7/c1-33-24-13-8-21(9-14-24)7-10-22-17-25(34-2)18-29(36-4)27(22)15-11-23(32)12-16-28-30(37-5)19-26(35-3)20-31(28)38-6/h7-20H,1-6H3/b10-7+,15-11+,16-12+.
What are the key properties of (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 516.59 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 134154747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).