(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one

C50H42O7 — CID 101023378

IUPAC(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one
SMILESO=[13C](/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1c(OCc2ccccc2)cc(OCc2ccccc2)c(OCc2ccccc2)c1O
InChIInChI=1S/C50H42O7/c51-43(28-26-37-27-29-44(53-32-38-16-6-1-7-17-38)45(30-37)54-33-39-18-8-2-9-19-39)48-46(55-34-40-20-10-3-11-21-40)31-47(56-35-41-22-12-4-13-23-41)50(49(48)52)57-36-42-24-14-5-15-25-42/h1-31,52H,32-36H2/b28-26+/i43+1
InChIKeyGQQMSSHHJXAUHJ-UABRIFTPSA-N
MW755.87 g/mol
LogP11.18
Rot. Bonds18

About (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one

(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one (PubChem CID 101023378) has the molecular formula C50H42O7 and a molecular weight of 755.87 g/mol. Its IUPAC name is (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one
PubChem CID101023378
Molecular FormulaC50H42O7
Molecular Weight755.87 g/mol
Exact Mass755.30
IUPAC Name(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one
SMILESO=[13C](/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1c(OCc2ccccc2)cc(OCc2ccccc2)c(OCc2ccccc2)c1O
InChIInChI=1S/C50H42O7/c51-43(28-26-37-27-29-44(53-32-38-16-6-1-7-17-38)45(30-37)54-33-39-18-8-2-9-19-39)48-46(55-34-40-20-10-3-11-21-40)31-47(56-35-41-22-12-4-13-23-41)50(49(48)52)57-36-42-24-14-5-15-25-42/h1-31,52H,32-36H2/b28-26+/i43+1
InChIKeyGQQMSSHHJXAUHJ-UABRIFTPSA-N
XLogP11.18
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)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

(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 10816288
1-(2-hydroxyphenyl)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-one
CID 175537344
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(1Z,4E)-5-[3,4-bis(phenylmethoxy)phenyl]-1-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 11250218
(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione
CID 123400181
(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854326
(Z)-3-phenyl-1-(2-phenylmethoxynaphthalen-1-yl)prop-2-en-1-one
CID 92908965
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one?
The IUPAC name of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one (CID 101023378) is (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one is O=[13C](/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1c(OCc2ccccc2)cc(OCc2ccccc2)c(OCc2ccccc2)c1O.
What is the InChIKey of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one?
The InChIKey is GQQMSSHHJXAUHJ-UABRIFTPSA-N. The full InChI is InChI=1S/C50H42O7/c51-43(28-26-37-27-29-44(53-32-38-16-6-1-7-17-38)45(30-37)54-33-39-18-8-2-9-19-39)48-46(55-34-40-20-10-3-11-21-40)31-47(56-35-41-22-12-4-13-23-41)50(49(48)52)57-36-42-24-14-5-15-25-42/h1-31,52H,32-36H2/b28-26+/i43+1.
What are the key properties of (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one?
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one has a molecular weight of 755.87 g/mol, XLogP of 11.18, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one is sourced from PubChem (CID 101023378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).