methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate

C27H27NO5 — CID 67753718

IUPACmethyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCC2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C27H27NO5/c1-31-27(30)22-7-11-24(12-8-22)32-16-15-21-17-26(29)28(18-21)23-9-13-25(14-10-23)33-19-20-5-3-2-4-6-20/h2-14,21H,15-19H2,1H3
InChIKeyXQUQSZIXRNFJLK-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.87
Rot. Bonds9

About methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate

methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate (PubChem CID 67753718) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate
PubChem CID67753718
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namemethyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCC2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C27H27NO5/c1-31-27(30)22-7-11-24(12-8-22)32-16-15-21-17-26(29)28(18-21)23-9-13-25(14-10-23)33-19-20-5-3-2-4-6-20/h2-14,21H,15-19H2,1H3
InChIKeyXQUQSZIXRNFJLK-UHFFFAOYSA-N
XLogP4.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2968114
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-[[1-[4-(2,2-dimethylpropanoylamino)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 19879283
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
5-oxo-1-phenyl-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 17080562
methyl (3R)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 1272534

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate (CID 67753718) is methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate is COC(=O)c1ccc(OCCC2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)cc1.
What is the InChIKey of methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate?
The InChIKey is XQUQSZIXRNFJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-31-27(30)22-7-11-24(12-8-22)32-16-15-21-17-26(29)28(18-21)23-9-13-25(14-10-23)33-19-20-5-3-2-4-6-20/h2-14,21H,15-19H2,1H3.
What are the key properties of methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate?
methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate has a molecular weight of 445.52 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]ethoxy]benzoate is sourced from PubChem (CID 67753718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).