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

C27H28O5 — CID 139826570

IUPAC3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(OC)ccc1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCC
InChIInChI=1S/C27H28O5/c1-4-30-26-17-22(29-3)13-11-21(26)12-16-25(28)24-15-14-23(18-27(24)31-5-2)32-19-20-9-7-6-8-10-20/h6-18H,4-5,19H2,1-3H3
InChIKeyNVTSWTZMBFLPKU-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.97
Rot. Bonds11

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

3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 139826570) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID139826570
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(OC)ccc1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCC
InChIInChI=1S/C27H28O5/c1-4-30-26-17-22(29-3)13-11-21(26)12-16-25(28)24-15-14-23(18-27(24)31-5-2)32-19-20-9-7-6-8-10-20/h6-18H,4-5,19H2,1-3H3
InChIKeyNVTSWTZMBFLPKU-UHFFFAOYSA-N
XLogP5.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.97
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

1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
(E)-3-(2,4-diethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139826664
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
[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-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (CID 139826570) is 3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is CCOc1cc(OC)ccc1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCC.
What is the InChIKey of 3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is NVTSWTZMBFLPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-4-30-26-17-22(29-3)13-11-21(26)12-16-25(28)24-15-14-23(18-27(24)31-5-2)32-19-20-9-7-6-8-10-20/h6-18H,4-5,19H2,1-3H3.
What are the key properties of 3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 432.52 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139826570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).