(E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one

C32H36O4 — CID 58069077

IUPAC(E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(C(OO)c3ccc(C4CCC(CC)CC4)cc3)cc2)cc1
InChIInChI=1S/C32H36O4/c1-3-23-5-10-25(11-6-23)26-12-16-28(17-13-26)32(36-34)29-18-14-27(15-19-29)31(33)22-9-24-7-20-30(21-8-24)35-4-2/h7-9,12-23,25,32,34H,3-6,10-11H2,1-2H3/b22-9+
InChIKeyDSKOSZHDQSHDEZ-LSFURLLWSA-N
MW484.64 g/mol
LogP8.24
Rot. Bonds10

About (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one

(E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one (PubChem CID 58069077) has the molecular formula C32H36O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one
PubChem CID58069077
Molecular FormulaC32H36O4
Molecular Weight484.64 g/mol
Exact Mass484.26
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(C(OO)c3ccc(C4CCC(CC)CC4)cc3)cc2)cc1
InChIInChI=1S/C32H36O4/c1-3-23-5-10-25(11-6-23)26-12-16-28(17-13-26)32(36-34)29-18-14-27(15-19-29)31(33)22-9-24-7-20-30(21-8-24)35-4-2/h7-9,12-23,25,32,34H,3-6,10-11H2,1-2H3/b22-9+
InChIKeyDSKOSZHDQSHDEZ-LSFURLLWSA-N
XLogP8.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene
CID 121324107
(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one (CID 58069077) is (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2ccc(C(OO)c3ccc(C4CCC(CC)CC4)cc3)cc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one?
The InChIKey is DSKOSZHDQSHDEZ-LSFURLLWSA-N. The full InChI is InChI=1S/C32H36O4/c1-3-23-5-10-25(11-6-23)26-12-16-28(17-13-26)32(36-34)29-18-14-27(15-19-29)31(33)22-9-24-7-20-30(21-8-24)35-4-2/h7-9,12-23,25,32,34H,3-6,10-11H2,1-2H3/b22-9+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one has a molecular weight of 484.64 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 58069077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).