(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one

C31H34O2 — CID 22026801

IUPAC(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESC=Cc1ccc(CCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H34O2/c1-2-26-15-17-27(18-16-26)12-8-5-3-4-6-11-25-33-30-22-19-28(20-23-30)21-24-31(32)29-13-9-7-10-14-29/h2,7,9-10,13-24H,1,3-6,8,11-12,25H2/b24-21+
InChIKeyVZOYMAPZUIVFCD-DARPEHSRSA-N
MW438.61 g/mol
LogP8.19
Rot. Bonds14

About (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one

(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 22026801) has the molecular formula C31H34O2 and a molecular weight of 438.61 g/mol. Its IUPAC name is (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
PubChem CID22026801
Molecular FormulaC31H34O2
Molecular Weight438.61 g/mol
Exact Mass438.26
IUPAC Name(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESC=Cc1ccc(CCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H34O2/c1-2-26-15-17-27(18-16-26)12-8-5-3-4-6-11-25-33-30-22-19-28(20-23-30)21-24-31(32)29-13-9-7-10-14-29/h2,7,9-10,13-24H,1,3-6,8,11-12,25H2/b24-21+
InChIKeyVZOYMAPZUIVFCD-DARPEHSRSA-N
XLogP8.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
CID 139602199
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802475
4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium
CID 11505648
3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one
CID 76760471

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one (CID 22026801) is (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one is C=Cc1ccc(CCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is VZOYMAPZUIVFCD-DARPEHSRSA-N. The full InChI is InChI=1S/C31H34O2/c1-2-26-15-17-27(18-16-26)12-8-5-3-4-6-11-25-33-30-22-19-28(20-23-30)21-24-31(32)29-13-9-7-10-14-29/h2,7,9-10,13-24H,1,3-6,8,11-12,25H2/b24-21+.
What are the key properties of (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 438.61 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 22026801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).