ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate

C17H18ClNO2 — CID 71817481

IUPACethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1[nH]c(C)cc1C)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-4-21-17(20)14(13-7-5-6-8-15(13)18)10-16-11(2)9-12(3)19-16/h5-10,19H,4H2,1-3H3/b14-10+
InChIKeyADTRBIAAUHZTPH-GXDHUFHOSA-N
MW303.79 g/mol
LogP4.39
Rot. Bonds4

About ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate

ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 71817481) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate
PubChem CID71817481
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Nameethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1[nH]c(C)cc1C)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-4-21-17(20)14(13-7-5-6-8-15(13)18)10-16-11(2)9-12(3)19-16/h5-10,19H,4H2,1-3H3/b14-10+
InChIKeyADTRBIAAUHZTPH-GXDHUFHOSA-N
XLogP4.39
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate (CID 71817481) is ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate is CCOC(=O)/C(=C/c1[nH]c(C)cc1C)c1ccccc1Cl.
What is the InChIKey of ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is ADTRBIAAUHZTPH-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-4-21-17(20)14(13-7-5-6-8-15(13)18)10-16-11(2)9-12(3)19-16/h5-10,19H,4H2,1-3H3/b14-10+.
What are the key properties of ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate?
ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 303.79 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-chlorophenyl)-3-(3,5-dimethyl-1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 71817481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).