methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

C28H23ClF2N2O4 — CID 58854321

IUPACmethyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)ccc1NC(C)=O
InChIInChI=1S/C28H23ClF2N2O4/c1-16-7-11-25(33(16)20-9-10-24(32-17(2)34)21(14-20)28(35)36-3)22-13-19(29)8-12-26(22)37-15-18-5-4-6-23(30)27(18)31/h4-14H,15H2,1-3H3,(H,32,34)
InChIKeyIYEMCZPYDDKLDC-UHFFFAOYSA-N
MW524.95 g/mol
LogP6.71
Rot. Bonds7

About methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 58854321) has the molecular formula C28H23ClF2N2O4 and a molecular weight of 524.95 g/mol. Its IUPAC name is methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID58854321
Molecular FormulaC28H23ClF2N2O4
Molecular Weight524.95 g/mol
Exact Mass524.13
IUPAC Namemethyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)ccc1NC(C)=O
InChIInChI=1S/C28H23ClF2N2O4/c1-16-7-11-25(33(16)20-9-10-24(32-17(2)34)21(14-20)28(35)36-3)22-13-19(29)8-12-26(22)37-15-18-5-4-6-23(30)27(18)31/h4-14H,15H2,1-3H3,(H,32,34)
InChIKeyIYEMCZPYDDKLDC-UHFFFAOYSA-N
XLogP6.71
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.95
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (CID 58854321) is methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is COC(=O)c1cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)ccc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The InChIKey is IYEMCZPYDDKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N2O4/c1-16-7-11-25(33(16)20-9-10-24(32-17(2)34)21(14-20)28(35)36-3)22-13-19(29)8-12-26(22)37-15-18-5-4-6-23(30)27(18)31/h4-14H,15H2,1-3H3,(H,32,34).
What are the key properties of methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 524.95 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 58854321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).