2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one

C24H23ClN2O2 — CID 53472170

IUPAC2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(OCc3c(-c4ccccc4)ccnc3Cl)ccc2C1=O
InChIInChI=1S/C24H23ClN2O2/c1-2-3-13-27-15-18-14-19(9-10-21(18)24(27)28)29-16-22-20(11-12-26-23(22)25)17-7-5-4-6-8-17/h4-12,14H,2-3,13,15-16H2,1H3
InChIKeyFZKZPUKAXAFGPF-UHFFFAOYSA-N
MW406.91 g/mol
LogP5.74
Rot. Bonds7

About 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one

2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one (PubChem CID 53472170) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one
PubChem CID53472170
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(OCc3c(-c4ccccc4)ccnc3Cl)ccc2C1=O
InChIInChI=1S/C24H23ClN2O2/c1-2-3-13-27-15-18-14-19(9-10-21(18)24(27)28)29-16-22-20(11-12-26-23(22)25)17-7-5-4-6-8-17/h4-12,14H,2-3,13,15-16H2,1H3
InChIKeyFZKZPUKAXAFGPF-UHFFFAOYSA-N
XLogP5.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 53472126
5-[(4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 67435089
2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one
CID 53477130
2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one
CID 67434332
2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994051
2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 53475668
2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68722195
2-nonyl-3H-isoindol-1-one
CID 132543397
5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 68722564
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 176572679
(2-chloro-4-phenyl-3-pyridinyl)methanamine
CID 82675762

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one (CID 53472170) is 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one is CCCCN1Cc2cc(OCc3c(-c4ccccc4)ccnc3Cl)ccc2C1=O.
What is the InChIKey of 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one?
The InChIKey is FZKZPUKAXAFGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-2-3-13-27-15-18-14-19(9-10-21(18)24(27)28)29-16-22-20(11-12-26-23(22)25)17-7-5-4-6-8-17/h4-12,14H,2-3,13,15-16H2,1H3.
What are the key properties of 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one?
2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one has a molecular weight of 406.91 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 53472170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).