methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate

C18H14O5 — CID 91688788

IUPACmethyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate
SMILESCOC(=O)c1ccc(OC)c(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C18H14O5/c1-21-16-8-7-12(17(19)22-2)10-13(16)14-9-11-5-3-4-6-15(11)23-18(14)20/h3-10H,1-2H3
InChIKeyWACQYMJXFGOXMZ-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.26
Rot. Bonds3

About methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate

methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate (PubChem CID 91688788) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate
PubChem CID91688788
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate
SMILESCOC(=O)c1ccc(OC)c(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C18H14O5/c1-21-16-8-7-12(17(19)22-2)10-13(16)14-9-11-5-3-4-6-15(11)23-18(14)20/h3-10H,1-2H3
InChIKeyWACQYMJXFGOXMZ-UHFFFAOYSA-N
XLogP3.26
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.26
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-methoxy-3-(2-oxochromen-3-yl)benzoate?
The IUPAC name of methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate (CID 91688788) is methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate.
What is the SMILES notation for methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate?
The canonical SMILES for methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate is COC(=O)c1ccc(OC)c(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate?
The InChIKey is WACQYMJXFGOXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-21-16-8-7-12(17(19)22-2)10-13(16)14-9-11-5-3-4-6-15(11)23-18(14)20/h3-10H,1-2H3.
What are the key properties of methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate?
methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate has a molecular weight of 310.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate is sourced from PubChem (CID 91688788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).