2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid

C16H15ClO6 — CID 163274278

IUPAC2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
SMILESC=C(CC(=O)OC1Cc2ccc(Cl)cc2C1)C(=O)OCC(=O)O
InChIInChI=1S/C16H15ClO6/c1-9(16(21)22-8-14(18)19)4-15(20)23-13-6-10-2-3-12(17)5-11(10)7-13/h2-3,5,13H,1,4,6-8H2,(H,18,19)
InChIKeyYQCQFPBCCLSOBT-UHFFFAOYSA-N
MW338.74 g/mol
LogP1.92
Rot. Bonds6

About 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid

2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid (PubChem CID 163274278) has the molecular formula C16H15ClO6 and a molecular weight of 338.74 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
PubChem CID163274278
Molecular FormulaC16H15ClO6
Molecular Weight338.74 g/mol
Exact Mass338.06
IUPAC Name2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
SMILESC=C(CC(=O)OC1Cc2ccc(Cl)cc2C1)C(=O)OCC(=O)O
InChIInChI=1S/C16H15ClO6/c1-9(16(21)22-8-14(18)19)4-15(20)23-13-6-10-2-3-12(17)5-11(10)7-13/h2-3,5,13H,1,4,6-8H2,(H,18,19)
InChIKeyYQCQFPBCCLSOBT-UHFFFAOYSA-N
XLogP1.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(3,5-dichlorophenyl)ethoxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 175196935
5-chloro-2-methoxy-2,3-dihydro-1H-indene
CID 141376286
methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate
CID 113291777
5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pentanamide
CID 114161759
5-chloro-2,3-dihydro-1H-inden-2-amine;2,3-dihydro-1H-inden-2-amine
CID 167560808
5-chloro-2-(cyclopropylmethylamino)-1,3-dihydroindene-2-carboxylic acid
CID 115349312
2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
CID 105483472
4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
CID 154624892
4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid
CID 122127276
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid
CID 113291789
(1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate
CID 167529557
1,2,3,4-tetrahydronaphthalen-2-yl 3-acetamido-3-(4-chlorophenyl)propanoate
CID 86890607

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The IUPAC name of 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid (CID 163274278) is 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The canonical SMILES for 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid is C=C(CC(=O)OC1Cc2ccc(Cl)cc2C1)C(=O)OCC(=O)O.
What is the InChIKey of 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid?
The InChIKey is YQCQFPBCCLSOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO6/c1-9(16(21)22-8-14(18)19)4-15(20)23-13-6-10-2-3-12(17)5-11(10)7-13/h2-3,5,13H,1,4,6-8H2,(H,18,19).
What are the key properties of 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid?
2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid has a molecular weight of 338.74 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid is sourced from PubChem (CID 163274278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).