(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one

C25H32O3 — CID 70017444

IUPAC(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(CC)cc1/C=C/C(=O)c1ccccc1OCCCC
InChIInChI=1S/C25H32O3/c1-4-7-17-27-24-16-13-20(6-3)19-21(24)14-15-23(26)22-11-9-10-12-25(22)28-18-8-5-2/h9-16,19H,4-8,17-18H2,1-3H3/b15-14+
InChIKeyQCPKBXBBSCWSRO-CCEZHUSRSA-N
MW380.53 g/mol
LogP6.50
Rot. Bonds12

About (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one

(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one (PubChem CID 70017444) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
PubChem CID70017444
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(CC)cc1/C=C/C(=O)c1ccccc1OCCCC
InChIInChI=1S/C25H32O3/c1-4-7-17-27-24-16-13-20(6-3)19-21(24)14-15-23(26)22-11-9-10-12-25(22)28-18-8-5-2/h9-16,19H,4-8,17-18H2,1-3H3/b15-14+
InChIKeyQCPKBXBBSCWSRO-CCEZHUSRSA-N
XLogP6.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70018099
3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
CID 70017680
(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
CID 70290995
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160
3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
CID 70017559
1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70019323
3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
CID 57251654
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
2-butoxy-4-ethylbenzoic acid
CID 174580616
(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19566910
2-butoxybenzoic acid;carbonic acid
CID 137455653
3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
CID 91579414

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one (CID 70017444) is (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one is CCCCOc1ccc(CC)cc1/C=C/C(=O)c1ccccc1OCCCC.
What is the InChIKey of (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one?
The InChIKey is QCPKBXBBSCWSRO-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H32O3/c1-4-7-17-27-24-16-13-20(6-3)19-21(24)14-15-23(26)22-11-9-10-12-25(22)28-18-8-5-2/h9-16,19H,4-8,17-18H2,1-3H3/b15-14+.
What are the key properties of (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one?
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one has a molecular weight of 380.53 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70017444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).