butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate

C22H23NO2 — CID 18721051

IUPACbutyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
SMILESCCCCOC(=O)C(C#N)=C(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H23NO2/c1-4-5-14-25-22(24)20(15-23)21(18-10-6-16(2)7-11-18)19-12-8-17(3)9-13-19/h6-13H,4-5,14H2,1-3H3
InChIKeyXSUQBAPCDNETOQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.97
Rot. Bonds6

About butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate

butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate (PubChem CID 18721051) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
PubChem CID18721051
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namebutyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
SMILESCCCCOC(=O)C(C#N)=C(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H23NO2/c1-4-5-14-25-22(24)20(15-23)21(18-10-6-16(2)7-11-18)19-12-8-17(3)9-13-19/h6-13H,4-5,14H2,1-3H3
InChIKeyXSUQBAPCDNETOQ-UHFFFAOYSA-N
XLogP4.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate?
The IUPAC name of butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate (CID 18721051) is butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate?
The canonical SMILES for butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate is CCCCOC(=O)C(C#N)=C(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate?
The InChIKey is XSUQBAPCDNETOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-4-5-14-25-22(24)20(15-23)21(18-10-6-16(2)7-11-18)19-12-8-17(3)9-13-19/h6-13H,4-5,14H2,1-3H3.
What are the key properties of butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate?
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 18721051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).