methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate

C30H32FN3O7 — CID 23512296

IUPACmethyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
SMILESCOC(=O)c1ccc(OC(F)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3OC)c(OC)c2)N2CCCC2)cc1
InChIInChI=1S/C30H32FN3O7/c1-38-25-9-5-4-8-23(25)32-29(37)33-24-15-10-20(18-26(24)39-2)19-27(35)30(31,34-16-6-7-17-34)41-22-13-11-21(12-14-22)28(36)40-3/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H2,32,33,37)
InChIKeyNZISTLZUYNRFQU-UHFFFAOYSA-N
MW565.60 g/mol
LogP5.04
Rot. Bonds11

About methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate

methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate (PubChem CID 23512296) has the molecular formula C30H32FN3O7 and a molecular weight of 565.60 g/mol. Its IUPAC name is methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
PubChem CID23512296
Molecular FormulaC30H32FN3O7
Molecular Weight565.60 g/mol
Exact Mass565.22
IUPAC Namemethyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
SMILESCOC(=O)c1ccc(OC(F)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3OC)c(OC)c2)N2CCCC2)cc1
InChIInChI=1S/C30H32FN3O7/c1-38-25-9-5-4-8-23(25)32-29(37)33-24-15-10-20(18-26(24)39-2)19-27(35)30(31,34-16-6-7-17-34)41-22-13-11-21(12-14-22)28(36)40-3/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H2,32,33,37)
InChIKeyNZISTLZUYNRFQU-UHFFFAOYSA-N
XLogP5.04
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 69332859
methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate
CID 23512482
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
CID 142036366
2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 23512067
methyl 4-[[2-[2-[4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-fluoropyrrolidin-1-yl]methoxy]benzoate
CID 139939681
4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
CID 139939726
4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid
CID 23512499
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
CID 20737844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate?
The IUPAC name of methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate (CID 23512296) is methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate.
What is the SMILES notation for methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate?
The canonical SMILES for methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate is COC(=O)c1ccc(OC(F)(C(=O)Cc2ccc(NC(=O)Nc3ccccc3OC)c(OC)c2)N2CCCC2)cc1.
What is the InChIKey of methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate?
The InChIKey is NZISTLZUYNRFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O7/c1-38-25-9-5-4-8-23(25)32-29(37)33-24-15-10-20(18-26(24)39-2)19-27(35)30(31,34-16-6-7-17-34)41-22-13-11-21(12-14-22)28(36)40-3/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H2,32,33,37).
What are the key properties of methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate?
methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate has a molecular weight of 565.60 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate is sourced from PubChem (CID 23512296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).