[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H15NO3 — CID 9386000

IUPAC[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OC/C=C/c2ccccc2)c1
InChIInChI=1S/C16H15NO3/c1-12(18)14-10-15(17-11-14)16(19)20-9-5-8-13-6-3-2-4-7-13/h2-8,10-11,17H,9H2,1H3/b8-5+
InChIKeyKTHHPWVEMVCSHT-VMPITWQZSA-N
MW269.30 g/mol
LogP3.09
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate

[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386000) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386000
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OC/C=C/c2ccccc2)c1
InChIInChI=1S/C16H15NO3/c1-12(18)14-10-15(17-11-14)16(19)20-9-5-8-13-6-3-2-4-7-13/h2-8,10-11,17H,9H2,1H3/b8-5+
InChIKeyKTHHPWVEMVCSHT-VMPITWQZSA-N
XLogP3.09
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(Z)-3-phenylprop-2-enyl] 6-oxo-1H-pyridine-3-carboxylate
CID 94144590
[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385525
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385397
(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386135
[(E)-3-phenylprop-2-enyl] 5-amino-2-[(E)-prop-1-enyl]benzoate
CID 173249374
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386000) is [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OC/C=C/c2ccccc2)c1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is KTHHPWVEMVCSHT-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15NO3/c1-12(18)14-10-15(17-11-14)16(19)20-9-5-8-13-6-3-2-4-7-13/h2-8,10-11,17H,9H2,1H3/b8-5+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).