1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide

C24H27ClN2O3 — CID 108764770

IUPAC1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCc1ccc(N2CC(C(=O)NC3CCOc4ccc(Cl)cc43)CC2=O)cc1
InChIInChI=1S/C24H27ClN2O3/c1-2-3-4-16-5-8-19(9-6-16)27-15-17(13-23(27)28)24(29)26-21-11-12-30-22-10-7-18(25)14-20(21)22/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,26,29)
InChIKeyDCTHJUNGAULWSI-UHFFFAOYSA-N
MW426.94 g/mol
LogP4.68
Rot. Bonds6

About 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide

1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108764770) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108764770
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCc1ccc(N2CC(C(=O)NC3CCOc4ccc(Cl)cc43)CC2=O)cc1
InChIInChI=1S/C24H27ClN2O3/c1-2-3-4-16-5-8-19(9-6-16)27-15-17(13-23(27)28)24(29)26-21-11-12-30-22-10-7-18(25)14-20(21)22/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,26,29)
InChIKeyDCTHJUNGAULWSI-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 55825930
N-(3,4-dihydro-2H-chromen-4-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18193053
1-(4-butylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47160631
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108764768
N-(3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108733838
1-(4-butylphenyl)-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 23905377
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952897
1-(4-butylphenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 46581289
(3S)-1-(2-chlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 41105707
N-(4-butylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3107620
1-(4-butylphenyl)-4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55580326

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 108764770) is 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide is CCCCc1ccc(N2CC(C(=O)NC3CCOc4ccc(Cl)cc43)CC2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DCTHJUNGAULWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-2-3-4-16-5-8-19(9-6-16)27-15-17(13-23(27)28)24(29)26-21-11-12-30-22-10-7-18(25)14-20(21)22/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,26,29).
What are the key properties of 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide?
1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 426.94 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108764770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).