methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate

C17H17ClO5 — CID 135004412

IUPACmethyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
SMILESCOC(=O)C1(O)CC(c2cccc(Cl)c2)C2=C(CCCC2=O)O1
InChIInChI=1S/C17H17ClO5/c1-22-16(20)17(21)9-12(10-4-2-5-11(18)8-10)15-13(19)6-3-7-14(15)23-17/h2,4-5,8,12,21H,3,6-7,9H2,1H3
InChIKeyOIEROGKZFYWFLW-UHFFFAOYSA-N
MW336.77 g/mol
LogP2.71
Rot. Bonds2

About methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate

methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate (PubChem CID 135004412) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
PubChem CID135004412
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Namemethyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
SMILESCOC(=O)C1(O)CC(c2cccc(Cl)c2)C2=C(CCCC2=O)O1
InChIInChI=1S/C17H17ClO5/c1-22-16(20)17(21)9-12(10-4-2-5-11(18)8-10)15-13(19)6-3-7-14(15)23-17/h2,4-5,8,12,21H,3,6-7,9H2,1H3
InChIKeyOIEROGKZFYWFLW-UHFFFAOYSA-N
XLogP2.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate (CID 135004412) is methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate is COC(=O)C1(O)CC(c2cccc(Cl)c2)C2=C(CCCC2=O)O1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The InChIKey is OIEROGKZFYWFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-22-16(20)17(21)9-12(10-4-2-5-11(18)8-10)15-13(19)6-3-7-14(15)23-17/h2,4-5,8,12,21H,3,6-7,9H2,1H3.
What are the key properties of methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate has a molecular weight of 336.77 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate is sourced from PubChem (CID 135004412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).