(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

C32H34O2 — CID 21040458

IUPAC(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESCC(C)Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(CC(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H34O2/c1-23(2)21-27-9-15-29(16-10-27)31(33)19-13-25-5-7-26(8-6-25)14-20-32(34)30-17-11-28(12-18-30)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3/b19-13+,20-14+
InChIKeyTXNRPISNBYHELA-IWGRKNQJSA-N
MW450.62 g/mol
LogP7.88
Rot. Bonds10

About (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (PubChem CID 21040458) has the molecular formula C32H34O2 and a molecular weight of 450.62 g/mol. Its IUPAC name is (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
PubChem CID21040458
Molecular FormulaC32H34O2
Molecular Weight450.62 g/mol
Exact Mass450.26
IUPAC Name(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESCC(C)Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(CC(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H34O2/c1-23(2)21-27-9-15-29(16-10-27)31(33)19-13-25-5-7-26(8-6-25)14-20-32(34)30-17-11-28(12-18-30)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3/b19-13+,20-14+
InChIKeyTXNRPISNBYHELA-IWGRKNQJSA-N
XLogP7.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
(E)-3-(4-ethylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557392
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 53434068
1-(2-methylpropyl)-4-[(Z)-prop-1-enyl]benzene
CID 142899805
(2R)-2-[4-[(Z)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]propanoic acid
CID 92932031
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
1-[4-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 123882719
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (CID 21040458) is (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is CC(C)Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(CC(C)C)cc3)cc2)cc1.
What is the InChIKey of (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The InChIKey is TXNRPISNBYHELA-IWGRKNQJSA-N. The full InChI is InChI=1S/C32H34O2/c1-23(2)21-27-9-15-29(16-10-27)31(33)19-13-25-5-7-26(8-6-25)14-20-32(34)30-17-11-28(12-18-30)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3/b19-13+,20-14+.
What are the key properties of (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
(E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one has a molecular weight of 450.62 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-methylpropyl)phenyl]-3-[4-[(E)-3-[4-(2-methylpropyl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 21040458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).