3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid

C18H16Cl2O2 — CID 141125788

IUPAC3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid
SMILESO=C(O)CC[C@]1(c2ccc(Cl)cc2)CCc2ccc(Cl)cc21
InChIInChI=1S/C18H16Cl2O2/c19-14-5-2-13(3-6-14)18(10-8-17(21)22)9-7-12-1-4-15(20)11-16(12)18/h1-6,11H,7-10H2,(H,21,22)/t18-/m0/s1
InChIKeyVMZQPGPHIMEGCG-SFHVURJKSA-N
MW335.23 g/mol
LogP5.09
Rot. Bonds4

About 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid

3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid (PubChem CID 141125788) has the molecular formula C18H16Cl2O2 and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid
PubChem CID141125788
Molecular FormulaC18H16Cl2O2
Molecular Weight335.23 g/mol
Exact Mass334.05
IUPAC Name3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid
SMILESO=C(O)CC[C@]1(c2ccc(Cl)cc2)CCc2ccc(Cl)cc21
InChIInChI=1S/C18H16Cl2O2/c19-14-5-2-13(3-6-14)18(10-8-17(21)22)9-7-12-1-4-15(20)11-16(12)18/h1-6,11H,7-10H2,(H,21,22)/t18-/m0/s1
InChIKeyVMZQPGPHIMEGCG-SFHVURJKSA-N
XLogP5.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid?
The IUPAC name of 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid (CID 141125788) is 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid is O=C(O)CC[C@]1(c2ccc(Cl)cc2)CCc2ccc(Cl)cc21.
What is the InChIKey of 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid?
The InChIKey is VMZQPGPHIMEGCG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16Cl2O2/c19-14-5-2-13(3-6-14)18(10-8-17(21)22)9-7-12-1-4-15(20)11-16(12)18/h1-6,11H,7-10H2,(H,21,22)/t18-/m0/s1.
What are the key properties of 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid?
3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid has a molecular weight of 335.23 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-6-chloro-1-(4-chlorophenyl)-2,3-dihydroinden-1-yl]propanoic acid is sourced from PubChem (CID 141125788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).