2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate

C21H19NO3 — CID 153457401

IUPAC2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate
SMILESCC(C)COC(=O)C=Cc1ccc(C(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H19NO3/c1-15(2)14-25-20(23)12-7-16-3-8-18(9-4-16)21(24)19-10-5-17(13-22)6-11-19/h3-12,15H,14H2,1-2H3
InChIKeySBWVTJXPOYBUID-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.00
Rot. Bonds6

About 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate

2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate (PubChem CID 153457401) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate
PubChem CID153457401
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate
SMILESCC(C)COC(=O)C=Cc1ccc(C(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H19NO3/c1-15(2)14-25-20(23)12-7-16-3-8-18(9-4-16)21(24)19-10-5-17(13-22)6-11-19/h3-12,15H,14H2,1-2H3
InChIKeySBWVTJXPOYBUID-UHFFFAOYSA-N
XLogP4.00
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate?
The IUPAC name of 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate (CID 153457401) is 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate?
The canonical SMILES for 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate is CC(C)COC(=O)C=Cc1ccc(C(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate?
The InChIKey is SBWVTJXPOYBUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-15(2)14-25-20(23)12-7-16-3-8-18(9-4-16)21(24)19-10-5-17(13-22)6-11-19/h3-12,15H,14H2,1-2H3.
What are the key properties of 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate?
2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate has a molecular weight of 333.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-(4-cyanobenzoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 153457401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).