methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C19H16O5 — CID 854482

IUPACmethyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C19H16O5/c1-12-9-18(20)24-17-10-15(7-8-16(12)17)23-11-13-3-5-14(6-4-13)19(21)22-2/h3-10H,11H2,1-2H3
InChIKeySXKPOYYSOOKSTB-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.47
Rot. Bonds4

About methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 854482) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID854482
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Namemethyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C19H16O5/c1-12-9-18(20)24-17-10-15(7-8-16(12)17)23-11-13-3-5-14(6-4-13)19(21)22-2/h3-10H,11H2,1-2H3
InChIKeySXKPOYYSOOKSTB-UHFFFAOYSA-N
XLogP3.47
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 854482) is methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is SXKPOYYSOOKSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-12-9-18(20)24-17-10-15(7-8-16(12)17)23-11-13-3-5-14(6-4-13)19(21)22-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 324.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 854482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).