(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal

C27H22O — CID 139192251

IUPAC(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal
SMILESCc1ccc(C#CC(=C\c2ccc(C)cc2)/C(=C/C=O)c2ccccc2)cc1
InChIInChI=1S/C27H22O/c1-21-8-12-23(13-9-21)16-17-26(20-24-14-10-22(2)11-15-24)27(18-19-28)25-6-4-3-5-7-25/h3-15,18-20H,1-2H3/b26-20+,27-18+
InChIKeyLIEUZMFDUQKXLQ-GHTAJSJVSA-N
MW362.47 g/mol
LogP6.02
Rot. Bonds4

About (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal

(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal (PubChem CID 139192251) has the molecular formula C27H22O and a molecular weight of 362.47 g/mol. Its IUPAC name is (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal.

Molecular Properties

Compound Name(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal
PubChem CID139192251
Molecular FormulaC27H22O
Molecular Weight362.47 g/mol
Exact Mass362.17
IUPAC Name(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal
SMILESCc1ccc(C#CC(=C\c2ccc(C)cc2)/C(=C/C=O)c2ccccc2)cc1
InChIInChI=1S/C27H22O/c1-21-8-12-23(13-9-21)16-17-26(20-24-14-10-22(2)11-15-24)27(18-19-28)25-6-4-3-5-7-25/h3-15,18-20H,1-2H3/b26-20+,27-18+
InChIKeyLIEUZMFDUQKXLQ-GHTAJSJVSA-N
XLogP6.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene
CID 101369756
2-benzylidene-1,4-diphenylbut-3-yn-1-one
CID 75059883
1-[(Z)-2-ethylsulfanyl-2-phenylethenyl]-4-methylbenzene
CID 71562360
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
1-[(E)-2-bromo-2-phenylethenyl]-4-methylbenzene
CID 102070400
potassium trifluoro-[(Z)-2-(4-methylphenyl)-1-phenylethenyl]boranuide
CID 134876226
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
CID 162373117
4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid
CID 90486972
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
CID 44632248
N-[4-(3,4-diphenylbuta-1,3-dienyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 54320320

Frequently Asked Questions

What is the IUPAC name of (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal?
The IUPAC name of (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal (CID 139192251) is (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal.
What is the SMILES notation for (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal?
The canonical SMILES for (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal is Cc1ccc(C#CC(=C\c2ccc(C)cc2)/C(=C/C=O)c2ccccc2)cc1.
What is the InChIKey of (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal?
The InChIKey is LIEUZMFDUQKXLQ-GHTAJSJVSA-N. The full InChI is InChI=1S/C27H22O/c1-21-8-12-23(13-9-21)16-17-26(20-24-14-10-22(2)11-15-24)27(18-19-28)25-6-4-3-5-7-25/h3-15,18-20H,1-2H3/b26-20+,27-18+.
What are the key properties of (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal?
(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal has a molecular weight of 362.47 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal is sourced from PubChem (CID 139192251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).