5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid

C14H14Cl2O3 — CID 13254254

IUPAC5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid
SMILESO=C(O)CCCCC1Cc2c(Cl)cc(Cl)cc2C1=O
InChIInChI=1S/C14H14Cl2O3/c15-9-6-11-10(12(16)7-9)5-8(14(11)19)3-1-2-4-13(17)18/h6-8H,1-5H2,(H,17,18)
InChIKeyJRNUXOUEJOKBLC-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.99
Rot. Bonds5

About 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid

5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid (PubChem CID 13254254) has the molecular formula C14H14Cl2O3 and a molecular weight of 301.17 g/mol. Its IUPAC name is 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid
PubChem CID13254254
Molecular FormulaC14H14Cl2O3
Molecular Weight301.17 g/mol
Exact Mass300.03
IUPAC Name5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid
SMILESO=C(O)CCCCC1Cc2c(Cl)cc(Cl)cc2C1=O
InChIInChI=1S/C14H14Cl2O3/c15-9-6-11-10(12(16)7-9)5-8(14(11)19)3-1-2-4-13(17)18/h6-8H,1-5H2,(H,17,18)
InChIKeyJRNUXOUEJOKBLC-UHFFFAOYSA-N
XLogP3.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-2-(pyrrolidin-1-ylmethyl)-2,3-dihydroinden-1-one
CID 91595212
4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid
CID 13254244
6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid
CID 18623264
5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 102551558
3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 14128308
2-(6-chloro-3-oxo-1,2-dihydroinden-2-yl)acetic acid
CID 18424529
7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 23381872
8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid
CID 24727155
2-(4,6-dichloro-2-hydroxy-2,3-dihydroinden-1-ylidene)acetamide
CID 54242641
6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 105349529
4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid
CID 60782781
7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid
CID 135418453

Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid?
The IUPAC name of 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid (CID 13254254) is 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid.
What is the SMILES notation for 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid?
The canonical SMILES for 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid is O=C(O)CCCCC1Cc2c(Cl)cc(Cl)cc2C1=O.
What is the InChIKey of 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid?
The InChIKey is JRNUXOUEJOKBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O3/c15-9-6-11-10(12(16)7-9)5-8(14(11)19)3-1-2-4-13(17)18/h6-8H,1-5H2,(H,17,18).
What are the key properties of 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid?
5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid has a molecular weight of 301.17 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dichloro-3-oxo-1,2-dihydroinden-2-yl)pentanoic acid is sourced from PubChem (CID 13254254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).