methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate

C15H15ClO4 — CID 106946444

IUPACmethyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)(CCCl)c2ccccc2)o1
InChIInChI=1S/C15H15ClO4/c1-19-14(17)12-7-8-13(20-12)15(18,9-10-16)11-5-3-2-4-6-11/h2-8,18H,9-10H2,1H3
InChIKeyRNBAOOWOJCDIBB-UHFFFAOYSA-N
MW294.73 g/mol
LogP2.93
Rot. Bonds5

About methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate

methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate (PubChem CID 106946444) has the molecular formula C15H15ClO4 and a molecular weight of 294.73 g/mol. Its IUPAC name is methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate
PubChem CID106946444
Molecular FormulaC15H15ClO4
Molecular Weight294.73 g/mol
Exact Mass294.07
IUPAC Namemethyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)(CCCl)c2ccccc2)o1
InChIInChI=1S/C15H15ClO4/c1-19-14(17)12-7-8-13(20-12)15(18,9-10-16)11-5-3-2-4-6-11/h2-8,18H,9-10H2,1H3
InChIKeyRNBAOOWOJCDIBB-UHFFFAOYSA-N
XLogP2.93
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate
CID 106945818
(5-methoxycarbonylfuran-2-yl)methanetriolate
CID 59286378
3-chloro-1-(5-methyl-1-benzofuran-2-yl)-1-phenylpropan-1-ol
CID 114724921
methyl 5-[1-hydroxy-1-(4-hydroxyphenyl)ethyl]furan-2-carboxylate
CID 106946359
methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate
CID 106946442
methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate
CID 162405883
3-chloro-1-(3-methoxyphenyl)-1-phenylpropan-1-ol
CID 116696320
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
methyl 5-(4-chlorobutanoyl)furan-2-carboxylate
CID 20509854
methyl 5-[1-hydroxy-1-(1-methylcyclopropyl)ethyl]furan-2-carboxylate
CID 106946238
3-chloro-1-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 116696177

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate (CID 106946444) is methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate is COC(=O)c1ccc(C(O)(CCCl)c2ccccc2)o1.
What is the InChIKey of methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate?
The InChIKey is RNBAOOWOJCDIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO4/c1-19-14(17)12-7-8-13(20-12)15(18,9-10-16)11-5-3-2-4-6-11/h2-8,18H,9-10H2,1H3.
What are the key properties of methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate?
methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate has a molecular weight of 294.73 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate is sourced from PubChem (CID 106946444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).