3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

C32H30O5 — CID 139826426

IUPAC3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)c2ccc(OCc3ccccc3)cc2OC)c(OCc2ccccc2)c1
InChIInChI=1S/C32H30O5/c1-3-35-27-16-14-26(31(20-27)37-23-25-12-8-5-9-13-25)15-19-30(33)29-18-17-28(21-32(29)34-2)36-22-24-10-6-4-7-11-24/h4-21H,3,22-23H2,1-2H3
InChIKeyQNPSPALDUHBGIM-UHFFFAOYSA-N
MW494.59 g/mol
LogP7.15
Rot. Bonds12

About 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 139826426) has the molecular formula C32H30O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID139826426
Molecular FormulaC32H30O5
Molecular Weight494.59 g/mol
Exact Mass494.21
IUPAC Name3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)c2ccc(OCc3ccccc3)cc2OC)c(OCc2ccccc2)c1
InChIInChI=1S/C32H30O5/c1-3-35-27-16-14-26(31(20-27)37-23-25-12-8-5-9-13-25)15-19-30(33)29-18-17-28(21-32(29)34-2)36-22-24-10-6-4-7-11-24/h4-21H,3,22-23H2,1-2H3
InChIKeyQNPSPALDUHBGIM-UHFFFAOYSA-N
XLogP7.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826570
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
(E)-3-(2,4-diethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139826664
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
[3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826514

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (CID 139826426) is 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=CC(=O)c2ccc(OCc3ccccc3)cc2OC)c(OCc2ccccc2)c1.
What is the InChIKey of 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is QNPSPALDUHBGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O5/c1-3-35-27-16-14-26(31(20-27)37-23-25-12-8-5-9-13-25)15-19-30(33)29-18-17-28(21-32(29)34-2)36-22-24-10-6-4-7-11-24/h4-21H,3,22-23H2,1-2H3.
What are the key properties of 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 494.59 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139826426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).