3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol

C29H29Cl2NO3 — CID 145283267

IUPAC3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol
SMILESC=C(C)c1ccc2c(c1)C(=O)N(C(C)c1ccc(Cl)cc1)C2c1ccc(Cl)cc1.O[C@H]1CCOC1
InChIInChI=1S/C25H21Cl2NO.C4H8O2/c1-15(2)19-8-13-22-23(14-19)25(29)28(16(3)17-4-9-20(26)10-5-17)24(22)18-6-11-21(27)12-7-18;5-4-1-2-6-3-4/h4-14,16,24H,1H2,2-3H3;4-5H,1-3H2/t;4-/m.0/s1
InChIKeyLXWNBIARGYFHPS-VWMHFEHESA-N
MW510.46 g/mol
LogP7.10
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol

3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol (PubChem CID 145283267) has the molecular formula C29H29Cl2NO3 and a molecular weight of 510.46 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol
PubChem CID145283267
Molecular FormulaC29H29Cl2NO3
Molecular Weight510.46 g/mol
Exact Mass509.15
IUPAC Name3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol
SMILESC=C(C)c1ccc2c(c1)C(=O)N(C(C)c1ccc(Cl)cc1)C2c1ccc(Cl)cc1.O[C@H]1CCOC1
InChIInChI=1S/C25H21Cl2NO.C4H8O2/c1-15(2)19-8-13-22-23(14-19)25(29)28(16(3)17-4-9-20(26)10-5-17)24(22)18-6-11-21(27)12-7-18;5-4-1-2-6-3-4/h4-14,16,24H,1H2,2-3H3;4-5H,1-3H2/t;4-/m.0/s1
InChIKeyLXWNBIARGYFHPS-VWMHFEHESA-N
XLogP7.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-prop-1-en-2-yl-3H-isoindol-1-one
CID 175831742
(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 21060019
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one
CID 172812000
(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 69340572
ethyl 3-[5-bromo-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]-3-(4-chlorophenyl)propanoate
CID 145283292
1-(4-chlorophenyl)-2-[methyl(oxolan-3-yl)amino]propan-1-one
CID 82742632
4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
CID 11952859
7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
CID 11952857
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6988231
(2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid
CID 142440951
2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703173
(2R)-2-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]-2-(4-chlorophenyl)acetic acid
CID 155034691

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol?
The IUPAC name of 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol (CID 145283267) is 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol?
The canonical SMILES for 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol is C=C(C)c1ccc2c(c1)C(=O)N(C(C)c1ccc(Cl)cc1)C2c1ccc(Cl)cc1.O[C@H]1CCOC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol?
The InChIKey is LXWNBIARGYFHPS-VWMHFEHESA-N. The full InChI is InChI=1S/C25H21Cl2NO.C4H8O2/c1-15(2)19-8-13-22-23(14-19)25(29)28(16(3)17-4-9-20(26)10-5-17)24(22)18-6-11-21(27)12-7-18;5-4-1-2-6-3-4/h4-14,16,24H,1H2,2-3H3;4-5H,1-3H2/t;4-/m.0/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol?
3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol has a molecular weight of 510.46 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-6-prop-1-en-2-yl-3H-isoindol-1-one;(3S)-oxolan-3-ol is sourced from PubChem (CID 145283267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).