methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate

C19H13NO5 — CID 66545871

IUPACmethyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3cc(C#N)c(=O)oc3c2)c1
InChIInChI=1S/C19H13NO5/c1-23-18(21)14-4-2-3-12(7-14)11-24-16-6-5-13-8-15(10-20)19(22)25-17(13)9-16/h2-9H,11H2,1H3
InChIKeyQCZUTXONRBBCCO-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate

methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 66545871) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID66545871
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Namemethyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3cc(C#N)c(=O)oc3c2)c1
InChIInChI=1S/C19H13NO5/c1-23-18(21)14-4-2-3-12(7-14)11-24-16-6-5-13-8-15(10-20)19(22)25-17(13)9-16/h2-9H,11H2,1H3
InChIKeyQCZUTXONRBBCCO-UHFFFAOYSA-N
XLogP3.03
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(3-methoxyphenyl)methoxy]-2-oxochromene-3-carboxylate
CID 121297931
7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
CID 122180460
methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
CID 176797652
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091
prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate
CID 170609708
ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate
CID 91863706
methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate
CID 86343169
methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate
CID 139368955
(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate
CID 58420972
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
(3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate
CID 23857076
methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606143

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate (CID 66545871) is methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc3cc(C#N)c(=O)oc3c2)c1.
What is the InChIKey of methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is QCZUTXONRBBCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5/c1-23-18(21)14-4-2-3-12(7-14)11-24-16-6-5-13-8-15(10-20)19(22)25-17(13)9-16/h2-9H,11H2,1H3.
What are the key properties of methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate?
methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 335.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 66545871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).