methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate

C17H13ClO4 — CID 102581326

IUPACmethyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2OC1c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO4/c1-21-17(20)14-15(19)12-4-2-3-5-13(12)22-16(14)10-6-8-11(18)9-7-10/h2-9,16,19H,1H3
InChIKeyZSLPKKHUKYUVQS-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.92
Rot. Bonds2

About methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate

methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate (PubChem CID 102581326) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate
PubChem CID102581326
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Namemethyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2OC1c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO4/c1-21-17(20)14-15(19)12-4-2-3-5-13(12)22-16(14)10-6-8-11(18)9-7-10/h2-9,16,19H,1H3
InChIKeyZSLPKKHUKYUVQS-UHFFFAOYSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate (CID 102581326) is methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate is COC(=O)C1=C(O)c2ccccc2OC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate?
The InChIKey is ZSLPKKHUKYUVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-21-17(20)14-15(19)12-4-2-3-5-13(12)22-16(14)10-6-8-11(18)9-7-10/h2-9,16,19H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate?
methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate is sourced from PubChem (CID 102581326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).