prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate

C20H19NO3 — CID 2190407

IUPACprop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate
SMILESC=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19NO3/c1-3-13-24-20(23)18(14-16-7-5-4-6-8-16)21-19(22)17-11-9-15(2)10-12-17/h3-12,14H,1,13H2,2H3,(H,21,22)/b18-14+
InChIKeyKZGJJBRVZYHZGR-NBVRZTHBSA-N
MW321.38 g/mol
LogP3.50
Rot. Bonds6

About prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate

prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate (PubChem CID 2190407) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate
PubChem CID2190407
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nameprop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate
SMILESC=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19NO3/c1-3-13-24-20(23)18(14-16-7-5-4-6-8-16)21-19(22)17-11-9-15(2)10-12-17/h3-12,14H,1,13H2,2H3,(H,21,22)/b18-14+
InChIKeyKZGJJBRVZYHZGR-NBVRZTHBSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate (CID 2190407) is prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate is C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate?
The InChIKey is KZGJJBRVZYHZGR-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-13-24-20(23)18(14-16-7-5-4-6-8-16)21-19(22)17-11-9-15(2)10-12-17/h3-12,14H,1,13H2,2H3,(H,21,22)/b18-14+.
What are the key properties of prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate?
prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate has a molecular weight of 321.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoate is sourced from PubChem (CID 2190407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).