(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one

C21H24O3 — CID 19566910

IUPAC(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C21H24O3/c1-3-4-7-16-24-18-13-10-17(11-14-18)12-15-20(22)19-8-5-6-9-21(19)23-2/h5-6,8-15H,3-4,7,16H2,1-2H3/b15-12+
InChIKeyWPHMVQNEMAYTBP-NTCAYCPXSA-N
MW324.42 g/mol
LogP5.16
Rot. Bonds9

About (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one

(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one (PubChem CID 19566910) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
PubChem CID19566910
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C21H24O3/c1-3-4-7-16-24-18-13-10-17(11-14-18)12-15-20(22)19-8-5-6-9-21(19)23-2/h5-6,8-15H,3-4,7,16H2,1-2H3/b15-12+
InChIKeyWPHMVQNEMAYTBP-NTCAYCPXSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.16
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-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 71593856
3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 67027032
(E)-1-(2-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567083
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567044
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one (CID 19566910) is (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one is CCCCCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The InChIKey is WPHMVQNEMAYTBP-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-4-7-16-24-18-13-10-17(11-14-18)12-15-20(22)19-8-5-6-9-21(19)23-2/h5-6,8-15H,3-4,7,16H2,1-2H3/b15-12+.
What are the key properties of (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one has a molecular weight of 324.42 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).