2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione

C35H38N2O3 — CID 68829911

IUPAC2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCCCCCCc1c(CN2C(=O)c3ccccc3C2=O)c(CC(C)C)nc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C35H38N2O3/c1-4-5-6-10-15-27-30-21-26(40-23-25-13-8-7-9-14-25)18-19-32(30)36-33(20-24(2)3)31(27)22-37-34(38)28-16-11-12-17-29(28)35(37)39/h7-9,11-14,16-19,21,24H,4-6,10,15,20,22-23H2,1-3H3
InChIKeySVCSIHRTIYTPBP-UHFFFAOYSA-N
MW534.70 g/mol
LogP7.93
Rot. Bonds12

About 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione

2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 68829911) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione
PubChem CID68829911
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCCCCCCc1c(CN2C(=O)c3ccccc3C2=O)c(CC(C)C)nc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C35H38N2O3/c1-4-5-6-10-15-27-30-21-26(40-23-25-13-8-7-9-14-25)18-19-32(30)36-33(20-24(2)3)31(27)22-37-34(38)28-16-11-12-17-29(28)35(37)39/h7-9,11-14,16-19,21,24H,4-6,10,15,20,22-23H2,1-3H3
InChIKeySVCSIHRTIYTPBP-UHFFFAOYSA-N
XLogP7.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]carbamate
CID 90776934
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
[4-butyl-6-hydroxy-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
CID 68830103
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
2,3-dimethyl-6-phenylmethoxyquinolin-4-amine
CID 62204130
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
4-methoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718194
phenoxymethylbenzene;tetradecane
CID 175006528
2-[(2S)-2-methoxy-3-(4-phenylmethoxyphenyl)propyl]isoindole-1,3-dione
CID 165404978
6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione
CID 177460145

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione (CID 68829911) is 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione is CCCCCCc1c(CN2C(=O)c3ccccc3C2=O)c(CC(C)C)nc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is SVCSIHRTIYTPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-4-5-6-10-15-27-30-21-26(40-23-25-13-8-7-9-14-25)18-19-32(30)36-33(20-24(2)3)31(27)22-37-34(38)28-16-11-12-17-29(28)35(37)39/h7-9,11-14,16-19,21,24H,4-6,10,15,20,22-23H2,1-3H3.
What are the key properties of 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione?
2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 534.70 g/mol, XLogP of 7.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hexyl-2-(2-methylpropyl)-6-phenylmethoxyquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 68829911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).