(2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane

C26H32O2 — CID 144619668

IUPAC(2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane
SMILESC=C/C=C\C(=C/C)C(=O)c1cc(C)cc(C(=O)c2ccccc2)c1.CC.CC
InChIInChI=1S/C22H20O2.2C2H6/c1-4-6-10-17(5-2)21(23)19-13-16(3)14-20(15-19)22(24)18-11-8-7-9-12-18;2*1-2/h4-15H,1H2,2-3H3;2*1-2H3/b10-6-,17-5+;;
InChIKeyVDPFNPWNNUJOFD-IZAXAEJDSA-N
MW376.54 g/mol
LogP7.15
Rot. Bonds6

About (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane

(2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane (PubChem CID 144619668) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane.

Molecular Properties

Compound Name(2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane
PubChem CID144619668
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name(2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane
SMILESC=C/C=C\C(=C/C)C(=O)c1cc(C)cc(C(=O)c2ccccc2)c1.CC.CC
InChIInChI=1S/C22H20O2.2C2H6/c1-4-6-10-17(5-2)21(23)19-13-16(3)14-20(15-19)22(24)18-11-8-7-9-12-18;2*1-2/h4-15H,1H2,2-3H3;2*1-2H3/b10-6-,17-5+;;
InChIKeyVDPFNPWNNUJOFD-IZAXAEJDSA-N
XLogP7.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one
CID 143624679
diphenylmethanone;ethane;toluene
CID 157406780
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
diphenylmethanone;ethane
CID 158014879
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene
CID 154692046
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
bis(3-methylphenyl)methanone
CID 17848
chloroethene;diphenylmethanone
CID 159955636

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane?
The IUPAC name of (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane (CID 144619668) is (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane.
What is the SMILES notation for (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane?
The canonical SMILES for (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane is C=C/C=C\C(=C/C)C(=O)c1cc(C)cc(C(=O)c2ccccc2)c1.CC.CC.
What is the InChIKey of (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane?
The InChIKey is VDPFNPWNNUJOFD-IZAXAEJDSA-N. The full InChI is InChI=1S/C22H20O2.2C2H6/c1-4-6-10-17(5-2)21(23)19-13-16(3)14-20(15-19)22(24)18-11-8-7-9-12-18;2*1-2/h4-15H,1H2,2-3H3;2*1-2H3/b10-6-,17-5+;;.
What are the key properties of (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane?
(2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane has a molecular weight of 376.54 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-1-(3-benzoyl-5-methylphenyl)-2-ethylidenehexa-3,5-dien-1-one;ethane is sourced from PubChem (CID 144619668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).