3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid

C19H16Cl2O3 — CID 134835785

IUPAC3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid
SMILESC[C@@]1(c2ccccc2)Cc2cc(CCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H16Cl2O3/c1-19(13-5-3-2-4-6-13)10-12-9-11(7-8-14(22)23)16(20)17(21)15(12)18(19)24/h2-6,9H,7-8,10H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyXDQROKSOEQWKMC-IBGZPJMESA-N
MW363.24 g/mol
LogP4.71
Rot. Bonds4

About 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid

3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid (PubChem CID 134835785) has the molecular formula C19H16Cl2O3 and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid
PubChem CID134835785
Molecular FormulaC19H16Cl2O3
Molecular Weight363.24 g/mol
Exact Mass362.05
IUPAC Name3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid
SMILESC[C@@]1(c2ccccc2)Cc2cc(CCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H16Cl2O3/c1-19(13-5-3-2-4-6-13)10-12-9-11(7-8-14(22)23)16(20)17(21)15(12)18(19)24/h2-6,9H,7-8,10H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyXDQROKSOEQWKMC-IBGZPJMESA-N
XLogP4.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid?
The IUPAC name of 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid (CID 134835785) is 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid is C[C@@]1(c2ccccc2)Cc2cc(CCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid?
The InChIKey is XDQROKSOEQWKMC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16Cl2O3/c1-19(13-5-3-2-4-6-13)10-12-9-11(7-8-14(22)23)16(20)17(21)15(12)18(19)24/h2-6,9H,7-8,10H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid?
3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid has a molecular weight of 363.24 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl]propanoic acid is sourced from PubChem (CID 134835785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).