(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one

C25H32O3 — CID 70018099

IUPAC(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCCc1ccc(OCC(C)C)c(/C=C/C(=O)c2ccccc2OCC(C)C)c1
InChIInChI=1S/C25H32O3/c1-6-20-11-14-24(27-16-18(2)3)21(15-20)12-13-23(26)22-9-7-8-10-25(22)28-17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3/b13-12+
InChIKeyAPYCHHIJTQGZKD-OUKQBFOZSA-N
MW380.53 g/mol
LogP6.21
Rot. Bonds10

About (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one

(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one (PubChem CID 70018099) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
PubChem CID70018099
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCCc1ccc(OCC(C)C)c(/C=C/C(=O)c2ccccc2OCC(C)C)c1
InChIInChI=1S/C25H32O3/c1-6-20-11-14-24(27-16-18(2)3)21(15-20)12-13-23(26)22-9-7-8-10-25(22)28-17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3/b13-12+
InChIKeyAPYCHHIJTQGZKD-OUKQBFOZSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70019323
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70016346
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017105
sulfanyl 2-(2-methylpropoxy)benzoate
CID 166873129
3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
CID 70017680
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563
3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
CID 57251654
(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
CID 70290995
3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
CID 70017559
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one (CID 70018099) is (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one is CCc1ccc(OCC(C)C)c(/C=C/C(=O)c2ccccc2OCC(C)C)c1.
What is the InChIKey of (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The InChIKey is APYCHHIJTQGZKD-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H32O3/c1-6-20-11-14-24(27-16-18(2)3)21(15-20)12-13-23(26)22-9-7-8-10-25(22)28-17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3/b13-12+.
What are the key properties of (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one?
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one has a molecular weight of 380.53 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70018099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).