ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate

C16H18ClNO3 — CID 155906970

IUPACethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(CC)c1-c1ccc(OC)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-4-10-9-18-15(16(19)21-5-2)14(10)12-7-6-11(20-3)8-13(12)17/h6-9,18H,4-5H2,1-3H3
InChIKeySFTCANOAFMWTLQ-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.08
Rot. Bonds5

About ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate

ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate (PubChem CID 155906970) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate
PubChem CID155906970
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(CC)c1-c1ccc(OC)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-4-10-9-18-15(16(19)21-5-2)14(10)12-7-6-11(20-3)8-13(12)17/h6-9,18H,4-5H2,1-3H3
InChIKeySFTCANOAFMWTLQ-UHFFFAOYSA-N
XLogP4.08
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331754
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
CID 130007030
2-[4-(2-chloro-4-methoxyphenyl)-1H-imidazol-5-yl]acetic acid
CID 82304592
ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331756
1,3,5-trichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 134628384
3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid
CID 146350288
ethyl 2,3-dichloro-5-methoxybenzoate
CID 171006431
1,3-dichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 119018458
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate
CID 122400603

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate (CID 155906970) is ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(CC)c1-c1ccc(OC)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SFTCANOAFMWTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-4-10-9-18-15(16(19)21-5-2)14(10)12-7-6-11(20-3)8-13(12)17/h6-9,18H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate?
ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155906970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).