(2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate

C25H19Cl2F2NO4 — CID 3392488

IUPAC(2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1
InChIInChI=1S/C25H19Cl2F2NO4/c26-20-3-1-5-22(28)18(20)13-33-17-9-7-16(8-10-17)30-12-15(11-24(30)31)25(32)34-14-19-21(27)4-2-6-23(19)29/h1-10,15H,11-14H2
InChIKeyFUWLFTLBPJYUHP-UHFFFAOYSA-N
MW506.33 g/mol
LogP5.95
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate

(2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 3392488) has the molecular formula C25H19Cl2F2NO4 and a molecular weight of 506.33 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID3392488
Molecular FormulaC25H19Cl2F2NO4
Molecular Weight506.33 g/mol
Exact Mass505.07
IUPAC Name(2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1
InChIInChI=1S/C25H19Cl2F2NO4/c26-20-3-1-5-22(28)18(20)13-33-17-9-7-16(8-10-17)30-12-15(11-24(30)31)25(32)34-14-19-21(27)4-2-6-23(19)29/h1-10,15H,11-14H2
InChIKeyFUWLFTLBPJYUHP-UHFFFAOYSA-N
XLogP5.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.33
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19590567
(3R)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 7282872
(3R)-1-[4-[(2,6-difluorophenyl)methoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 10044051
2-phenylethyl (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 91215206
methyl 1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 5165669
methyl (3R)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 1272534
(2-chlorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615215
[2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 126007020
(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
(2,6-dichlorophenyl)methyl (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466508
(3S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079958
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3514336

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 3392488) is (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate is O=C(OCc1c(F)cccc1Cl)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FUWLFTLBPJYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F2NO4/c26-20-3-1-5-22(28)18(20)13-33-17-9-7-16(8-10-17)30-12-15(11-24(30)31)25(32)34-14-19-21(27)4-2-6-23(19)29/h1-10,15H,11-14H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate?
(2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 506.33 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3392488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).