(1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one

C38H32O6 — CID 11250218

IUPAC(1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C(\O)c1c(O)cccc1OCc1ccccc1)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C38H32O6/c39-32(24-34(41)38-33(40)17-10-18-36(38)43-26-30-13-6-2-7-14-30)21-19-28-20-22-35(42-25-29-11-4-1-5-12-29)37(23-28)44-27-31-15-8-3-9-16-31/h1-24,40-41H,25-27H2/b21-19+,34-24-
InChIKeyDEQWASCIKDLKDT-LLHVTQKPSA-N
MW584.67 g/mol
LogP8.31
Rot. Bonds13

About (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one

(1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 11250218) has the molecular formula C38H32O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one
PubChem CID11250218
Molecular FormulaC38H32O6
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Name(1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C(\O)c1c(O)cccc1OCc1ccccc1)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C38H32O6/c39-32(24-34(41)38-33(40)17-10-18-36(38)43-26-30-13-6-2-7-14-30)21-19-28-20-22-35(42-25-29-11-4-1-5-12-29)37(23-28)44-27-31-15-8-3-9-16-31/h1-24,40-41H,25-27H2/b21-19+,34-24-
InChIKeyDEQWASCIKDLKDT-LLHVTQKPSA-N
XLogP8.31
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 58.31
H-Bond Donors ≤ 52
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'}

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Related Compounds

(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one
CID 101023378
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione
CID 123400181
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(1Z,4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-hydroxy-1-phenylpenta-1,4-dien-3-one
CID 171390733
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552

Frequently Asked Questions

What is the IUPAC name of (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one (CID 11250218) is (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one is O=C(/C=C(\O)c1c(O)cccc1OCc1ccccc1)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is DEQWASCIKDLKDT-LLHVTQKPSA-N. The full InChI is InChI=1S/C38H32O6/c39-32(24-34(41)38-33(40)17-10-18-36(38)43-26-30-13-6-2-7-14-30)21-19-28-20-22-35(42-25-29-11-4-1-5-12-29)37(23-28)44-27-31-15-8-3-9-16-31/h1-24,40-41H,25-27H2/b21-19+,34-24-.
What are the key properties of (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one?
(1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 584.67 g/mol, XLogP of 8.31, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 11250218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).