3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal

C21H22N4O — CID 14723948

IUPAC3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
SMILESCc1ccc(C(=C(C=O)c2nnnn2C)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C21H22N4O/c1-13-6-8-17(15(3)10-13)20(18-9-7-14(2)11-16(18)4)19(12-26)21-22-23-24-25(21)5/h6-12H,1-5H3
InChIKeyGNFSQHYVQLUSTB-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.60
Rot. Bonds4

About 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal

3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal (PubChem CID 14723948) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
PubChem CID14723948
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal
SMILESCc1ccc(C(=C(C=O)c2nnnn2C)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C21H22N4O/c1-13-6-8-17(15(3)10-13)20(18-9-7-14(2)11-16(18)4)19(12-26)21-22-23-24-25(21)5/h6-12H,1-5H3
InChIKeyGNFSQHYVQLUSTB-UHFFFAOYSA-N
XLogP3.60
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The IUPAC name of 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal (CID 14723948) is 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal.
What is the SMILES notation for 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The canonical SMILES for 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal is Cc1ccc(C(=C(C=O)c2nnnn2C)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
The InChIKey is GNFSQHYVQLUSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-13-6-8-17(15(3)10-13)20(18-9-7-14(2)11-16(18)4)19(12-26)21-22-23-24-25(21)5/h6-12H,1-5H3.
What are the key properties of 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal?
3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal has a molecular weight of 346.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)prop-2-enal is sourced from PubChem (CID 14723948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).