1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C25H21ClN2O5 — CID 108791309

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccc(Cl)cc2)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H21ClN2O5/c26-18-3-1-16(2-4-18)14-31-21-8-5-19(6-9-21)27-25(30)17-11-24(29)28(13-17)20-7-10-22-23(12-20)33-15-32-22/h1-10,12,17H,11,13-15H2,(H,27,30)
InChIKeyKMCAFOITZGRBOQ-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.64
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108791309) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108791309
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccc(Cl)cc2)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H21ClN2O5/c26-18-3-1-16(2-4-18)14-31-21-8-5-19(6-9-21)27-25(30)17-11-24(29)28(13-17)20-7-10-22-23(12-20)33-15-32-22/h1-10,12,17H,11,13-15H2,(H,27,30)
InChIKeyKMCAFOITZGRBOQ-UHFFFAOYSA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
1-(1,3-benzodioxol-5-yl)-N-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55596198
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 43063966
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
[4-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
CID 108791305
1-(3-chloro-4-methylphenyl)-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 17080898
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 41411831

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 108791309) is 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(OCc2ccc(Cl)cc2)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KMCAFOITZGRBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c26-18-3-1-16(2-4-18)14-31-21-8-5-19(6-9-21)27-25(30)17-11-24(29)28(13-17)20-7-10-22-23(12-20)33-15-32-22/h1-10,12,17H,11,13-15H2,(H,27,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 464.91 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108791309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).