(3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid

C31H29Cl2F2NO6 — CID 154733005

IUPAC(3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
SMILESCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc([C@](C)(O)C3(F)CCOCC3)cc2C(=O)N1[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2F2NO6/c1-29(40,30(35)11-13-42-14-12-30)20-15-23-27(24(34)16-20)31(41-2,19-5-9-22(33)10-6-19)36(28(23)39)25(17-26(37)38)18-3-7-21(32)8-4-18/h3-10,15-16,25,40H,11-14,17H2,1-2H3,(H,37,38)/t25-,29+,31-/m1/s1
InChIKeyHZTQINJSGAPBLS-JEVIFJNESA-N
MW620.48 g/mol
LogP6.38
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid

(3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (PubChem CID 154733005) has the molecular formula C31H29Cl2F2NO6 and a molecular weight of 620.48 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
PubChem CID154733005
Molecular FormulaC31H29Cl2F2NO6
Molecular Weight620.48 g/mol
Exact Mass619.13
IUPAC Name(3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
SMILESCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc([C@](C)(O)C3(F)CCOCC3)cc2C(=O)N1[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2F2NO6/c1-29(40,30(35)11-13-42-14-12-30)20-15-23-27(24(34)16-20)31(41-2,19-5-9-22(33)10-6-19)36(28(23)39)25(17-26(37)38)18-3-7-21(32)8-4-18/h3-10,15-16,25,40H,11-14,17H2,1-2H3,(H,37,38)/t25-,29+,31-/m1/s1
InChIKeyHZTQINJSGAPBLS-JEVIFJNESA-N
XLogP6.38
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.48
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid (CID 154733005) is (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc([C@](C)(O)C3(F)CCOCC3)cc2C(=O)N1[C@H](CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
The InChIKey is HZTQINJSGAPBLS-JEVIFJNESA-N. The full InChI is InChI=1S/C31H29Cl2F2NO6/c1-29(40,30(35)11-13-42-14-12-30)20-15-23-27(24(34)16-20)31(41-2,19-5-9-22(33)10-6-19)36(28(23)39)25(17-26(37)38)18-3-7-21(32)8-4-18/h3-10,15-16,25,40H,11-14,17H2,1-2H3,(H,37,38)/t25-,29+,31-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid?
(3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid has a molecular weight of 620.48 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-(4-fluorooxan-4-yl)-1-hydroxyethyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 154733005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).