3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one

C30H30Cl2FNO4 — CID 142440922

IUPAC3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one
SMILESCCC(c1ccc(Cl)cc1)N1C(=O)c2cc(C(O)C3CCOCC3)cc(F)c2C1(OC)c1ccc(Cl)cc1
InChIInChI=1S/C30H30Cl2FNO4/c1-3-26(18-4-8-22(31)9-5-18)34-29(36)24-16-20(28(35)19-12-14-38-15-13-19)17-25(33)27(24)30(34,37-2)21-6-10-23(32)11-7-21/h4-11,16-17,19,26,28,35H,3,12-15H2,1-2H3
InChIKeyBYUQRHRFSAMWDI-UHFFFAOYSA-N
MW558.48 g/mol
LogP7.05
Rot. Bonds7

About 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one

3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one (PubChem CID 142440922) has the molecular formula C30H30Cl2FNO4 and a molecular weight of 558.48 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one
PubChem CID142440922
Molecular FormulaC30H30Cl2FNO4
Molecular Weight558.48 g/mol
Exact Mass557.15
IUPAC Name3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one
SMILESCCC(c1ccc(Cl)cc1)N1C(=O)c2cc(C(O)C3CCOCC3)cc(F)c2C1(OC)c1ccc(Cl)cc1
InChIInChI=1S/C30H30Cl2FNO4/c1-3-26(18-4-8-22(31)9-5-18)34-29(36)24-16-20(28(35)19-12-14-38-15-13-19)17-25(33)27(24)30(34,37-2)21-6-10-23(32)11-7-21/h4-11,16-17,19,26,28,35H,3,12-15H2,1-2H3
InChIKeyBYUQRHRFSAMWDI-UHFFFAOYSA-N
XLogP7.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 170204220
methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate
CID 145283257
(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
prop-2-enyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 135281751
6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate
CID 142440937
(2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoic acid;2-trimethylsilylethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 158652618
2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
CID 135281582
2-(4-chlorobenzoyl)-3-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid;ethyl (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]propanoate;ethyl (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoate
CID 161160384
3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 135281618
(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
ethyl (3S)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoate
CID 137411537
3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid
CID 135281714

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one (CID 142440922) is 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one is CCC(c1ccc(Cl)cc1)N1C(=O)c2cc(C(O)C3CCOCC3)cc(F)c2C1(OC)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one?
The InChIKey is BYUQRHRFSAMWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FNO4/c1-3-26(18-4-8-22(31)9-5-18)34-29(36)24-16-20(28(35)19-12-14-38-15-13-19)17-25(33)27(24)30(34,37-2)21-6-10-23(32)11-7-21/h4-11,16-17,19,26,28,35H,3,12-15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one?
3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one has a molecular weight of 558.48 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 142440922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).