(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one

C45H72O3 — CID 132575724

IUPAC(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)/C=C/c2ccc(OCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C45H72O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-40-48-44-36-32-42(33-37-44)45(46)38-31-41-29-34-43(35-30-41)47-39-27-25-23-21-19-16-14-12-10-8-6-4-2/h29-38H,3-28,39-40H2,1-2H3/b38-31+
InChIKeySKZCBTORXOPAIV-KPITYXSVSA-N
MW661.07 g/mol
LogP14.52
Rot. Bonds33

About (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one (PubChem CID 132575724) has the molecular formula C45H72O3 and a molecular weight of 661.07 g/mol. Its IUPAC name is (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
PubChem CID132575724
Molecular FormulaC45H72O3
Molecular Weight661.07 g/mol
Exact Mass660.55
IUPAC Name(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)/C=C/c2ccc(OCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C45H72O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-40-48-44-36-32-42(33-37-44)45(46)38-31-41-29-34-43(35-30-41)47-39-27-25-23-21-19-16-14-12-10-8-6-4-2/h29-38H,3-28,39-40H2,1-2H3/b38-31+
InChIKeySKZCBTORXOPAIV-KPITYXSVSA-N
XLogP14.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.07
LogP ≤ 514.52
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'}

Analyze (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)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

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)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[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
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
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 21182429

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one (CID 132575724) is (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCOc1ccc(C(=O)/C=C/c2ccc(OCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one?
The InChIKey is SKZCBTORXOPAIV-KPITYXSVSA-N. The full InChI is InChI=1S/C45H72O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-40-48-44-36-32-42(33-37-44)45(46)38-31-41-29-34-43(35-30-41)47-39-27-25-23-21-19-16-14-12-10-8-6-4-2/h29-38H,3-28,39-40H2,1-2H3/b38-31+.
What are the key properties of (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one?
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one has a molecular weight of 661.07 g/mol, XLogP of 14.52, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 132575724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).