(E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal

C19H16O2 — CID 132519698

IUPAC(E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal
SMILESCc1ccc(/C=C/C(=O)c2ccccc2)c(/C=C/C=O)c1
InChIInChI=1S/C19H16O2/c1-15-9-10-16(18(14-15)8-5-13-20)11-12-19(21)17-6-3-2-4-7-17/h2-14H,1H3/b8-5+,12-11+
InChIKeyMKJKSYDIVPOVNY-CQYWEGEGSA-N
MW276.33 g/mol
LogP4.10
Rot. Bonds5

About (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal

(E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal (PubChem CID 132519698) has the molecular formula C19H16O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal
PubChem CID132519698
Molecular FormulaC19H16O2
Molecular Weight276.33 g/mol
Exact Mass276.12
IUPAC Name(E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal
SMILESCc1ccc(/C=C/C(=O)c2ccccc2)c(/C=C/C=O)c1
InChIInChI=1S/C19H16O2/c1-15-9-10-16(18(14-15)8-5-13-20)11-12-19(21)17-6-3-2-4-7-17/h2-14H,1H3/b8-5+,12-11+
InChIKeyMKJKSYDIVPOVNY-CQYWEGEGSA-N
XLogP4.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
CID 101375200
(E)-3-(5-methyl-1-benzofuran-3-yl)-1-phenylprop-2-en-1-one
CID 135057388
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one;(E)-4-phenylbut-3-en-2-one
CID 161243705
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 5186975
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal (CID 132519698) is (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal is Cc1ccc(/C=C/C(=O)c2ccccc2)c(/C=C/C=O)c1.
What is the InChIKey of (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal?
The InChIKey is MKJKSYDIVPOVNY-CQYWEGEGSA-N. The full InChI is InChI=1S/C19H16O2/c1-15-9-10-16(18(14-15)8-5-13-20)11-12-19(21)17-6-3-2-4-7-17/h2-14H,1H3/b8-5+,12-11+.
What are the key properties of (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal?
(E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal has a molecular weight of 276.33 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal is sourced from PubChem (CID 132519698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).