methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate

C19H16O6 — CID 87431837

IUPACmethyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1c(O)c2c(OCc3ccc(C)cc3)cccc2oc1=O
InChIInChI=1S/C19H16O6/c1-11-6-8-12(9-7-11)10-24-13-4-3-5-14-15(13)17(20)16(18(21)23-2)19(22)25-14/h3-9,20H,10H2,1-2H3
InChIKeyGZBTYLCPELAMHC-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.17
Rot. Bonds4

About methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate

methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate (PubChem CID 87431837) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate
PubChem CID87431837
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1c(O)c2c(OCc3ccc(C)cc3)cccc2oc1=O
InChIInChI=1S/C19H16O6/c1-11-6-8-12(9-7-11)10-24-13-4-3-5-14-15(13)17(20)16(18(21)23-2)19(22)25-14/h3-9,20H,10H2,1-2H3
InChIKeyGZBTYLCPELAMHC-UHFFFAOYSA-N
XLogP3.17
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 175937035
4-[(4-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10543106
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-amino-6-[(4-chlorophenyl)methoxy]benzoate
CID 107341908
2-amino-3-[(4-methylphenyl)methoxy]phenol
CID 114764418
2-hydroxy-3-[(4-methylphenyl)methoxy]benzaldehyde
CID 143713243
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
2-[(4-methylphenyl)methoxy]benzoyl chloride
CID 46779704
methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163161882

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate (CID 87431837) is methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate is COC(=O)c1c(O)c2c(OCc3ccc(C)cc3)cccc2oc1=O.
What is the InChIKey of methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate?
The InChIKey is GZBTYLCPELAMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-11-6-8-12(9-7-11)10-24-13-4-3-5-14-15(13)17(20)16(18(21)23-2)19(22)25-14/h3-9,20H,10H2,1-2H3.
What are the key properties of methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate?
methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[(4-methylphenyl)methoxy]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 87431837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).