ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

C27H22BrClFNO3 — CID 58854445

IUPACethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C27H22BrClFNO3/c1-3-33-27(32)19-5-4-6-21(14-19)31-17(2)7-11-25(31)22-15-20(28)9-12-26(22)34-16-18-8-10-24(30)23(29)13-18/h4-15H,3,16H2,1-2H3
InChIKeySMBJPENLFWNEIY-UHFFFAOYSA-N
MW542.83 g/mol
LogP7.76
Rot. Bonds7

About ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 58854445) has the molecular formula C27H22BrClFNO3 and a molecular weight of 542.83 g/mol. Its IUPAC name is ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID58854445
Molecular FormulaC27H22BrClFNO3
Molecular Weight542.83 g/mol
Exact Mass541.05
IUPAC Nameethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C27H22BrClFNO3/c1-3-33-27(32)19-5-4-6-21(14-19)31-17(2)7-11-25(31)22-15-20(28)9-12-26(22)34-16-18-8-10-24(30)23(29)13-18/h4-15H,3,16H2,1-2H3
InChIKeySMBJPENLFWNEIY-UHFFFAOYSA-N
XLogP7.76
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.83
LogP ≤ 57.76
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

3-Acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10007859
3-[2-[5-Bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10051605
5-[2-[5-Chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid
CID 10095268
5-[2-[5-Bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-(difluoromethoxy)benzoic acid
CID 10099424
3-{2-[5-Bromo-2-(4-fluoro-benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-5-amino-6-methyl-benzoic acid
CID 10324022
3-{2-[5-Bromo-2-(2,4-difluoro-benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-6-methoxy-benzoic acid
CID 10459580
3-(2-(2-(benzyloxy)-5-chlorophenyl)-5-methyl-1H-pyrrol-1-yl)benzoic acid
CID 11640317
2-Acetamido-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 44426669
3-Amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 44430700
3-{2-[5-Bromo-2-(4-fluoro-benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-5-acetylamino-benzoic acid
CID 44430704
3-(2-(2-(4-fluorobenzyloxy)-5-bromophenyl)-5-methyl-1H-pyrrol-1-yl)benzoic acid
CID 9956808
3-[2-[5-Bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10052747

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (CID 58854445) is ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The InChIKey is SMBJPENLFWNEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClFNO3/c1-3-33-27(32)19-5-4-6-21(14-19)31-17(2)7-11-25(31)22-15-20(28)9-12-26(22)34-16-18-8-10-24(30)23(29)13-18/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 542.83 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 58854445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).