[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone

C31H28O6 — CID 22643675

IUPAC[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
SMILESCCOc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(=O)c2ccccc2)c(O)cc1OCC
InChIInChI=1S/C31H28O6/c1-3-36-28-18-26(32)24(30(34)20-11-7-5-8-12-20)16-22(28)15-23-17-25(27(33)19-29(23)37-4-2)31(35)21-13-9-6-10-14-21/h5-14,16-19,32-33H,3-4,15H2,1-2H3
InChIKeyHYURMLLVHYOHBD-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.95
Rot. Bonds10

About [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone

[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone (PubChem CID 22643675) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
PubChem CID22643675
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
SMILESCCOc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(=O)c2ccccc2)c(O)cc1OCC
InChIInChI=1S/C31H28O6/c1-3-36-28-18-26(32)24(30(34)20-11-7-5-8-12-20)16-22(28)15-23-17-25(27(33)19-29(23)37-4-2)31(35)21-13-9-6-10-14-21/h5-14,16-19,32-33H,3-4,15H2,1-2H3
InChIKeyHYURMLLVHYOHBD-UHFFFAOYSA-N
XLogP5.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
(2-chloro-4,5-diethoxyphenyl)-phenylmethanone
CID 43340750
(4-ethoxy-2,5-dimethylphenyl)-phenylmethanone
CID 82628812
(2-bromo-4,5-diethoxyphenyl)-phenylmethanone
CID 43162233
(4-amino-2-ethoxyphenyl)-phenylmethanone
CID 23323350
2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
CID 69340840
but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
CID 70542201
2,3-diethoxyphenol;diphenylmethanone
CID 159024064
(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 154087814
2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl 2-methylpropanoate
CID 144837612
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687

Frequently Asked Questions

What is the IUPAC name of [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone?
The IUPAC name of [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone (CID 22643675) is [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone?
The canonical SMILES for [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone is CCOc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(=O)c2ccccc2)c(O)cc1OCC.
What is the InChIKey of [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone?
The InChIKey is HYURMLLVHYOHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c1-3-36-28-18-26(32)24(30(34)20-11-7-5-8-12-20)16-22(28)15-23-17-25(27(33)19-29(23)37-4-2)31(35)21-13-9-6-10-14-21/h5-14,16-19,32-33H,3-4,15H2,1-2H3.
What are the key properties of [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone?
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone has a molecular weight of 496.56 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 22643675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).