(3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one

C24H22O — CID 145465512

IUPAC(3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one
SMILESC=C/C(C)=C(/C=C(\C)c1ccc(C#Cc2ccccc2)cc1)C(C)=O
InChIInChI=1S/C24H22O/c1-5-18(2)24(20(4)25)17-19(3)23-15-13-22(14-16-23)12-11-21-9-7-6-8-10-21/h5-10,13-17H,1H2,2-4H3/b19-17+,24-18-
InChIKeyPGAJWYIIYJQZNC-NRMSWXAWSA-N
MW326.44 g/mol
LogP5.58
Rot. Bonds4

About (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one

(3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one (PubChem CID 145465512) has the molecular formula C24H22O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one
PubChem CID145465512
Molecular FormulaC24H22O
Molecular Weight326.44 g/mol
Exact Mass326.17
IUPAC Name(3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one
SMILESC=C/C(C)=C(/C=C(\C)c1ccc(C#Cc2ccccc2)cc1)C(C)=O
InChIInChI=1S/C24H22O/c1-5-18(2)24(20(4)25)17-19(3)23-15-13-22(14-16-23)12-11-21-9-7-6-8-10-21/h5-10,13-17H,1H2,2-4H3/b19-17+,24-18-
InChIKeyPGAJWYIIYJQZNC-NRMSWXAWSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one with MolForge

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Related Compounds

4-(2-phenylethynyl)benzoyl chloride
CID 11413793
4-(2-phenylethynyl)benzoate
CID 7176510
4-(2-phenylethynyl)benzamide
CID 23130608
4-phenylpent-3-en-2-one
CID 594380
4-(2-phenylethynyl)benzoyl chloride;hydrochloride
CID 141166911
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
ethane;4-phenylpent-3-en-2-one
CID 123324566
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 59029892
ethane;[(2E,4E)-5-ethenyl-6-methylidene-4-prop-1-en-2-ylocta-2,4,7-trien-2-yl]benzene
CID 155701822
3-phenylbut-2-enoate
CID 6995278
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
CID 69456780

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one?
The IUPAC name of (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one (CID 145465512) is (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one is C=C/C(C)=C(/C=C(\C)c1ccc(C#Cc2ccccc2)cc1)C(C)=O.
What is the InChIKey of (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one?
The InChIKey is PGAJWYIIYJQZNC-NRMSWXAWSA-N. The full InChI is InChI=1S/C24H22O/c1-5-18(2)24(20(4)25)17-19(3)23-15-13-22(14-16-23)12-11-21-9-7-6-8-10-21/h5-10,13-17H,1H2,2-4H3/b19-17+,24-18-.
What are the key properties of (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one?
(3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one has a molecular weight of 326.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-methyl-3-[(E)-2-[4-(2-phenylethynyl)phenyl]prop-1-enyl]hexa-3,5-dien-2-one is sourced from PubChem (CID 145465512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).