(E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one

C34H32O — CID 163820792

IUPAC(E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one
SMILESC/C(=C\c1ccc(C)cc1)c1ccc(CCc2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C34H32O/c1-25-4-8-31(9-5-25)24-27(3)32-21-16-30(17-22-32)15-12-28-10-13-29(14-11-28)18-23-34(35)33-19-6-26(2)7-20-33/h4-11,13-14,16-24H,12,15H2,1-3H3/b23-18+,27-24+
InChIKeyNVFKEBPDDKKMFI-VBZCSJOGSA-N
MW456.63 g/mol
LogP8.55
Rot. Bonds8

About (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one

(E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one (PubChem CID 163820792) has the molecular formula C34H32O and a molecular weight of 456.63 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one
PubChem CID163820792
Molecular FormulaC34H32O
Molecular Weight456.63 g/mol
Exact Mass456.25
IUPAC Name(E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one
SMILESC/C(=C\c1ccc(C)cc1)c1ccc(CCc2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C34H32O/c1-25-4-8-31(9-5-25)24-27(3)32-21-16-30(17-22-32)15-12-28-10-13-29(14-11-28)18-23-34(35)33-19-6-26(2)7-20-33/h4-11,13-14,16-24H,12,15H2,1-3H3/b23-18+,27-24+
InChIKeyNVFKEBPDDKKMFI-VBZCSJOGSA-N
XLogP8.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate
CID 67802297
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate
CID 177477385
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
(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
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one (CID 163820792) is (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one is C/C(=C\c1ccc(C)cc1)c1ccc(CCc2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one?
The InChIKey is NVFKEBPDDKKMFI-VBZCSJOGSA-N. The full InChI is InChI=1S/C34H32O/c1-25-4-8-31(9-5-25)24-27(3)32-21-16-30(17-22-32)15-12-28-10-13-29(14-11-28)18-23-34(35)33-19-6-26(2)7-20-33/h4-11,13-14,16-24H,12,15H2,1-3H3/b23-18+,27-24+.
What are the key properties of (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one has a molecular weight of 456.63 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 163820792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).