ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate

C26H23ClN2O3 — CID 58854443

IUPACethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H23ClN2O3/c1-3-31-26(30)20-13-14-28-25(15-20)29-18(2)9-11-23(29)22-16-21(27)10-12-24(22)32-17-19-7-5-4-6-8-19/h4-16H,3,17H2,1-2H3
InChIKeyULACOEWDGZXEOI-UHFFFAOYSA-N
MW446.93 g/mol
LogP6.26
Rot. Bonds7

About ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate

ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate (PubChem CID 58854443) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
PubChem CID58854443
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Nameethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H23ClN2O3/c1-3-31-26(30)20-13-14-28-25(15-20)29-18(2)9-11-23(29)22-16-21(27)10-12-24(22)32-17-19-7-5-4-6-8-19/h4-16H,3,17H2,1-2H3
InChIKeyULACOEWDGZXEOI-UHFFFAOYSA-N
XLogP6.26
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 160978822
2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid
CID 58854194
ethyl 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate
CID 58838349
ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854293
ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate
CID 58838259
ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate
CID 58854356
4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 160694282
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854445
methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate
CID 59840792
methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate
CID 58838316
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate (CID 58854443) is ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate?
The InChIKey is ULACOEWDGZXEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-3-31-26(30)20-13-14-28-25(15-20)29-18(2)9-11-23(29)22-16-21(27)10-12-24(22)32-17-19-7-5-4-6-8-19/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate?
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate has a molecular weight of 446.93 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 58854443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).