2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid

C20H24Cl2O4 — CID 10386195

IUPAC2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid
SMILESCCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyYAWWQIFONIPBKT-FQEVSTJZSA-N
MW399.31 g/mol
LogP5.56
Rot. Bonds7

About 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid

2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid (PubChem CID 10386195) has the molecular formula C20H24Cl2O4 and a molecular weight of 399.31 g/mol. Its IUPAC name is 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid
PubChem CID10386195
Molecular FormulaC20H24Cl2O4
Molecular Weight399.31 g/mol
Exact Mass398.11
IUPAC Name2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid
SMILESCCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyYAWWQIFONIPBKT-FQEVSTJZSA-N
XLogP5.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

Ethacrynic Acid
CID 3278
Indacrinone
CID 42266
Iaa-94
CID 3667
2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
CID 6603803
Dcpib
CID 10071166
((2-n-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy)acetic acid, (+)-
CID 5017
(R)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid
CID 6603874
2-[(2-benzyl-6,7-dichloro-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 12395596
Ethyl [(5,6-Dichloro-9a-ethyl-3-oxo-1,2,9,9a-tetrahydro-3H-fluoren-7-yl)oxy]acetate
CID 12806936
methyl 2-[(3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
CID 12806943
2-Oxopropyl [(5,6-Dichloro-9a-ethyl-3-oxo-1,2,9,9a-tetrahydro-3H-fluoren-7-yl)oxy]acetate
CID 12806949
3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
CID 12806951

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid (CID 10386195) is 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid is CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid?
The InChIKey is YAWWQIFONIPBKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid?
2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid has a molecular weight of 399.31 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy]acetic acid is sourced from PubChem (CID 10386195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).