(E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C36H30O5 — CID 13396916

IUPAC(E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H30O5/c37-33(21-18-27-16-19-31(20-17-27)39-24-28-10-4-1-5-11-28)36-34(38)22-32(40-25-29-12-6-2-7-13-29)23-35(36)41-26-30-14-8-3-9-15-30/h1-23,38H,24-26H2/b21-18+
InChIKeyPOBAJWKYWOQRCS-DYTRJAOYSA-N
MW542.63 g/mol
LogP8.03
Rot. Bonds12

About (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 13396916) has the molecular formula C36H30O5 and a molecular weight of 542.63 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID13396916
Molecular FormulaC36H30O5
Molecular Weight542.63 g/mol
Exact Mass542.21
IUPAC Name(E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H30O5/c37-33(21-18-27-16-19-31(20-17-27)39-24-28-10-4-1-5-11-28)36-34(38)22-32(40-25-29-12-6-2-7-13-29)23-35(36)41-26-30-14-8-3-9-15-30/h1-23,38H,24-26H2/b21-18+
InChIKeyPOBAJWKYWOQRCS-DYTRJAOYSA-N
XLogP8.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Genistein
CID 5280961
Octabenzone
CID 15797
Apigenin
CID 5280443
2-Hydroxy-4-methoxybenzophenone
CID 4632
Naringenin
CID 439246
Formononetin
CID 5280378
Kaempferol
CID 5280863
Daidzein
CID 5281708
Puerarin
CID 5281807
Chrysin
CID 5281607
Ipriflavone
CID 3747
Paeonol
CID 11092

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 13396916) is (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is POBAJWKYWOQRCS-DYTRJAOYSA-N. The full InChI is InChI=1S/C36H30O5/c37-33(21-18-27-16-19-31(20-17-27)39-24-28-10-4-1-5-11-28)36-34(38)22-32(40-25-29-12-6-2-7-13-29)23-35(36)41-26-30-14-8-3-9-15-30/h1-23,38H,24-26H2/b21-18+.
What are the key properties of (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 542.63 g/mol, XLogP of 8.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 13396916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).