2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid

C12H11ClO4 — CID 117389704

IUPAC2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)cc(OCC2CC2)c1
InChIInChI=1S/C12H11ClO4/c13-9-3-8(11(14)12(15)16)4-10(5-9)17-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,15,16)
InChIKeyXYZUFQLXOWXNMR-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.40
Rot. Bonds5

About 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid

2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid (PubChem CID 117389704) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid
PubChem CID117389704
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)cc(OCC2CC2)c1
InChIInChI=1S/C12H11ClO4/c13-9-3-8(11(14)12(15)16)4-10(5-9)17-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,15,16)
InChIKeyXYZUFQLXOWXNMR-UHFFFAOYSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-(cyclopropylmethoxy)phenyl]ethanone
CID 84689444
3-[3-chloro-5-(cyclopropylmethoxy)phenyl]propanoic acid
CID 117389863
1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 117420672
2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119333514
5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117473772
(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 119333509
[3-chloro-5-(cyclopentylmethoxy)phenyl]methanol
CID 138485153
1,3-dichloro-5-[(3-fluorocyclopentyl)methoxy]benzene
CID 138485152
[3-chloro-5-[(3-chlorocyclopentyl)methoxy]phenyl]methanol
CID 143728042
1-[[3-chloro-5-(cyclopropylmethoxy)phenyl]methyl]cyclopropan-1-amine
CID 117382912
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120501507
1-[3-bromo-5-(cyclopropylmethoxy)phenyl]propan-1-one
CID 162239378

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid (CID 117389704) is 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1cc(Cl)cc(OCC2CC2)c1.
What is the InChIKey of 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid?
The InChIKey is XYZUFQLXOWXNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c13-9-3-8(11(14)12(15)16)4-10(5-9)17-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,15,16).
What are the key properties of 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid?
2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid has a molecular weight of 254.67 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117389704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).