ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate

C19H24ClNO3 — CID 168947372

IUPACethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(C)c1CCCCOCc1cccc(Cl)c1
InChIInChI=1S/C19H24ClNO3/c1-3-24-19(22)17-10-11-21(2)18(17)9-4-5-12-23-14-15-7-6-8-16(20)13-15/h6-8,10-11,13H,3-5,9,12,14H2,1-2H3
InChIKeyLBWUFXVJQJFQEN-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.39
Rot. Bonds9

About ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate

ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate (PubChem CID 168947372) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate
PubChem CID168947372
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Nameethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(C)c1CCCCOCc1cccc(Cl)c1
InChIInChI=1S/C19H24ClNO3/c1-3-24-19(22)17-10-11-21(2)18(17)9-4-5-12-23-14-15-7-6-8-16(20)13-15/h6-8,10-11,13H,3-5,9,12,14H2,1-2H3
InChIKeyLBWUFXVJQJFQEN-UHFFFAOYSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane
CID 168947611
5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid
CID 65260329
methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate
CID 70224929
(3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide
CID 168947517
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
6-[(3-chlorophenyl)methoxy]-2,2-dimethylhexan-1-amine
CID 106708692
methyl N-[2-[(3-chlorophenyl)methoxy]ethyl]carbamate
CID 14496167
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 176742164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate (CID 168947372) is ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate is CCOC(=O)c1ccn(C)c1CCCCOCc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate?
The InChIKey is LBWUFXVJQJFQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-3-24-19(22)17-10-11-21(2)18(17)9-4-5-12-23-14-15-7-6-8-16(20)13-15/h6-8,10-11,13H,3-5,9,12,14H2,1-2H3.
What are the key properties of ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate?
ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate has a molecular weight of 349.86 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 168947372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).