methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate

C26H22ClNO3 — CID 59840792

IUPACmethyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C)n2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H22ClNO3/c1-18-11-13-23(20-9-6-10-21(15-20)26(29)30-2)28(18)24-16-22(27)12-14-25(24)31-17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3
InChIKeyJMGOTQFKEFZDTO-UHFFFAOYSA-N
MW431.92 g/mol
LogP6.47
Rot. Bonds6

About methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate

methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate (PubChem CID 59840792) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate
PubChem CID59840792
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Namemethyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C)n2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H22ClNO3/c1-18-11-13-23(20-9-6-10-21(15-20)26(29)30-2)28(18)24-16-22(27)12-14-25(24)31-17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3
InChIKeyJMGOTQFKEFZDTO-UHFFFAOYSA-N
XLogP6.47
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-chloro-2-methylphenoxy)methyl]benzoate
CID 28825626
ethyl 2-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 58854443
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
CID 91900458
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
3-chloro-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]benzamide
CID 23019932
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate?
The IUPAC name of methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate (CID 59840792) is methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate?
The canonical SMILES for methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C)n2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate?
The InChIKey is JMGOTQFKEFZDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-18-11-13-23(20-9-6-10-21(15-20)26(29)30-2)28(18)24-16-22(27)12-14-25(24)31-17-19-7-4-3-5-8-19/h3-16H,17H2,1-2H3.
What are the key properties of methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate?
methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate has a molecular weight of 431.92 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-2-yl]benzoate is sourced from PubChem (CID 59840792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).