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

C22H26O4 — CID 21182429

IUPAC(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2ccc(OOCC)cc2)cc1
InChIInChI=1S/C22H26O4/c1-3-5-6-17-24-20-12-7-18(8-13-20)9-16-22(23)19-10-14-21(15-11-19)26-25-4-2/h7-16H,3-6,17H2,1-2H3/b16-9+
InChIKeyBYGLKCSZFJRFJC-CXUHLZMHSA-N
MW354.45 g/mol
LogP5.48
Rot. Bonds11

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

(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one (PubChem CID 21182429) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
PubChem CID21182429
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2ccc(OOCC)cc2)cc1
InChIInChI=1S/C22H26O4/c1-3-5-6-17-24-20-12-7-18(8-13-20)9-16-22(23)19-10-14-21(15-11-19)26-25-4-2/h7-16H,3-6,17H2,1-2H3/b16-9+
InChIKeyBYGLKCSZFJRFJC-CXUHLZMHSA-N
XLogP5.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one (CID 21182429) is (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one is CCCCCOc1ccc(/C=C/C(=O)c2ccc(OOCC)cc2)cc1.
What is the InChIKey of (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The InChIKey is BYGLKCSZFJRFJC-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-5-6-17-24-20-12-7-18(8-13-20)9-16-22(23)19-10-14-21(15-11-19)26-25-4-2/h7-16H,3-6,17H2,1-2H3/b16-9+.
What are the key properties of (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 21182429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).