methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate

C12H15ClO5 — CID 171872848

IUPACmethyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCO)ccc1Cl
InChIInChI=1S/C12H15ClO5/c1-18-12(17)8-6-7(2-3-9(8)13)11(16)10(15)4-5-14/h2-3,6,10-11,14-16H,4-5H2,1H3
InChIKeyZRSLLEHIVPVPEZ-UHFFFAOYSA-N
MW274.70 g/mol
LogP0.90
Rot. Bonds5

About methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate

methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate (PubChem CID 171872848) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
PubChem CID171872848
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Namemethyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCO)ccc1Cl
InChIInChI=1S/C12H15ClO5/c1-18-12(17)8-6-7(2-3-9(8)13)11(16)10(15)4-5-14/h2-3,6,10-11,14-16H,4-5H2,1H3
InChIKeyZRSLLEHIVPVPEZ-UHFFFAOYSA-N
XLogP0.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
methyl 5-[(1R)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;hydrochloride
CID 133268754
methyl 5-[(1S)-1-amino-2-hydroxyethyl]-2-chlorobenzoate;hydrochloride
CID 91825956
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate?
The IUPAC name of methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate (CID 171872848) is methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate is COC(=O)c1cc(C(O)C(O)CCO)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate?
The InChIKey is ZRSLLEHIVPVPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-18-12(17)8-6-7(2-3-9(8)13)11(16)10(15)4-5-14/h2-3,6,10-11,14-16H,4-5H2,1H3.
What are the key properties of methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate?
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate has a molecular weight of 274.70 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate is sourced from PubChem (CID 171872848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).