ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate

C16H16ClNO2 — CID 173475512

IUPACethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(/C(C)=C\c2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C16H16ClNO2/c1-3-20-16(19)15-9-13(10-18-15)11(2)8-12-4-6-14(17)7-5-12/h4-10,18H,3H2,1-2H3/b11-8-
InChIKeyCEENGRCCEFPCCN-FLIBITNWSA-N
MW289.76 g/mol
LogP4.41
Rot. Bonds4

About ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate

ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate (PubChem CID 173475512) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate
PubChem CID173475512
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Nameethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(/C(C)=C\c2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C16H16ClNO2/c1-3-20-16(19)15-9-13(10-18-15)11(2)8-12-4-6-14(17)7-5-12/h4-10,18H,3H2,1-2H3/b11-8-
InChIKeyCEENGRCCEFPCCN-FLIBITNWSA-N
XLogP4.41
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate (CID 173475512) is ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(/C(C)=C\c2ccc(Cl)cc2)c[nH]1.
What is the InChIKey of ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is CEENGRCCEFPCCN-FLIBITNWSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-3-20-16(19)15-9-13(10-18-15)11(2)8-12-4-6-14(17)7-5-12/h4-10,18H,3H2,1-2H3/b11-8-.
What are the key properties of ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate?
ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 289.76 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 173475512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).