(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal

C21H18F2N4O — CID 14723834

IUPAC(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
SMILESCc1ccc(C(=C(/C=C/C=O)c2nnnn2C)c2ccc(C)cc2F)c(F)c1
InChIInChI=1S/C21H18F2N4O/c1-13-6-8-15(18(22)11-13)20(16-9-7-14(2)12-19(16)23)17(5-4-10-28)21-24-25-26-27(21)3/h4-12H,1-3H3/b5-4+
InChIKeyPTLLZUCFXRCXMZ-SNAWJCMRSA-N
MW380.40 g/mol
LogP3.82
Rot. Bonds5

About (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal

(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal (PubChem CID 14723834) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
PubChem CID14723834
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal
SMILESCc1ccc(C(=C(/C=C/C=O)c2nnnn2C)c2ccc(C)cc2F)c(F)c1
InChIInChI=1S/C21H18F2N4O/c1-13-6-8-15(18(22)11-13)20(16-9-7-14(2)12-19(16)23)17(5-4-10-28)21-24-25-26-27(21)3/h4-12H,1-3H3/b5-4+
InChIKeyPTLLZUCFXRCXMZ-SNAWJCMRSA-N
XLogP3.82
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The IUPAC name of (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal (CID 14723834) is (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal.
What is the SMILES notation for (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The canonical SMILES for (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal is Cc1ccc(C(=C(/C=C/C=O)c2nnnn2C)c2ccc(C)cc2F)c(F)c1.
What is the InChIKey of (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
The InChIKey is PTLLZUCFXRCXMZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-13-6-8-15(18(22)11-13)20(16-9-7-14(2)12-19(16)23)17(5-4-10-28)21-24-25-26-27(21)3/h4-12H,1-3H3/b5-4+.
What are the key properties of (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal?
(2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal has a molecular weight of 380.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(2-fluoro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)penta-2,4-dienal is sourced from PubChem (CID 14723834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).