(2-oxochromen-7-yl) 3-methoxybenzoate

C17H12O5 — CID 906993

IUPAC(2-oxochromen-7-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C17H12O5/c1-20-13-4-2-3-12(9-13)17(19)21-14-7-5-11-6-8-16(18)22-15(11)10-14/h2-10H,1H3
InChIKeyUDJBACIPSFUHRT-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.02
Rot. Bonds3

About (2-oxochromen-7-yl) 3-methoxybenzoate

(2-oxochromen-7-yl) 3-methoxybenzoate (PubChem CID 906993) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 3-methoxybenzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 3-methoxybenzoate
PubChem CID906993
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name(2-oxochromen-7-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C17H12O5/c1-20-13-4-2-3-12(9-13)17(19)21-14-7-5-11-6-8-16(18)22-15(11)10-14/h2-10H,1H3
InChIKeyUDJBACIPSFUHRT-UHFFFAOYSA-N
XLogP3.02
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 3-fluorobenzoate
CID 7920952
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8921115
(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 9192899
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
N-(3-methoxyphenyl)-2-(2-oxochromen-7-yl)oxy-2-phenylacetamide
CID 16504572

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 3-methoxybenzoate?
The IUPAC name of (2-oxochromen-7-yl) 3-methoxybenzoate (CID 906993) is (2-oxochromen-7-yl) 3-methoxybenzoate.
What is the SMILES notation for (2-oxochromen-7-yl) 3-methoxybenzoate?
The canonical SMILES for (2-oxochromen-7-yl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c1.
What is the InChIKey of (2-oxochromen-7-yl) 3-methoxybenzoate?
The InChIKey is UDJBACIPSFUHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-20-13-4-2-3-12(9-13)17(19)21-14-7-5-11-6-8-16(18)22-15(11)10-14/h2-10H,1H3.
What are the key properties of (2-oxochromen-7-yl) 3-methoxybenzoate?
(2-oxochromen-7-yl) 3-methoxybenzoate has a molecular weight of 296.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 3-methoxybenzoate is sourced from PubChem (CID 906993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).