3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

C29H28Cl2FNO4 — CID 164621694

IUPAC3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1cc2c(cc1F)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C29H28Cl2FNO4/c1-27(2,36)24-13-22-23(14-25(24)32)29(19-5-9-21(31)10-6-19,37-17-28(16-34)11-12-28)33(26(22)35)15-18-3-7-20(30)8-4-18/h3-10,13-14,34,36H,11-12,15-17H2,1-2H3
InChIKeyBBXDHAUGEVSQGN-UHFFFAOYSA-N
MW544.45 g/mol
LogP6.01
Rot. Bonds8

About 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 164621694) has the molecular formula C29H28Cl2FNO4 and a molecular weight of 544.45 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
PubChem CID164621694
Molecular FormulaC29H28Cl2FNO4
Molecular Weight544.45 g/mol
Exact Mass543.14
IUPAC Name3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESCC(C)(O)c1cc2c(cc1F)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C29H28Cl2FNO4/c1-27(2,36)24-13-22-23(14-25(24)32)29(19-5-9-21(31)10-6-19,37-17-28(16-34)11-12-28)33(26(22)35)15-18-3-7-20(30)8-4-18/h3-10,13-14,34,36H,11-12,15-17H2,1-2H3
InChIKeyBBXDHAUGEVSQGN-UHFFFAOYSA-N
XLogP6.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 135281467
CID 135281467
CID 135281739
CID 135281739
CID 145765567
CID 145765567
CID 51350512
CID 51350512
CID 56661671
CID 56661671
CID 135281465
CID 135281465
CID 135281635
CID 135281635
CID 135281669
CID 135281669
CID 145765584
CID 145765584
CID 145765596
CID 145765596
CID 135281416
CID 135281416
CID 135281444
CID 135281444

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (CID 164621694) is 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is CC(C)(O)c1cc2c(cc1F)C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The InChIKey is BBXDHAUGEVSQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FNO4/c1-27(2,36)24-13-22-23(14-25(24)32)29(19-5-9-21(31)10-6-19,37-17-28(16-34)11-12-28)33(26(22)35)15-18-3-7-20(30)8-4-18/h3-10,13-14,34,36H,11-12,15-17H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 544.45 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 164621694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).