dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate

C20H15NO7 — CID 135485032

IUPACdimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/c2c(O)c3ccccc3oc2=O)cc(C(=O)OC)c1
InChIInChI=1S/C20H15NO7/c1-26-18(23)11-7-12(19(24)27-2)9-13(8-11)21-10-15-17(22)14-5-3-4-6-16(14)28-20(15)25/h3-10,22H,1-2H3/b21-10+
InChIKeyLZPHDLVSRSSQDN-UFFVCSGVSA-N
MW381.34 g/mol
LogP2.82
Rot. Bonds4

About dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate (PubChem CID 135485032) has the molecular formula C20H15NO7 and a molecular weight of 381.34 g/mol. Its IUPAC name is dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate
PubChem CID135485032
Molecular FormulaC20H15NO7
Molecular Weight381.34 g/mol
Exact Mass381.08
IUPAC Namedimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/c2c(O)c3ccccc3oc2=O)cc(C(=O)OC)c1
InChIInChI=1S/C20H15NO7/c1-26-18(23)11-7-12(19(24)27-2)9-13(8-11)21-10-15-17(22)14-5-3-4-6-16(14)28-20(15)25/h3-10,22H,1-2H3/b21-10+
InChIKeyLZPHDLVSRSSQDN-UFFVCSGVSA-N
XLogP2.82
TPSA115.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-{[(Z)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}benzoate
CID 135417167
3-{[(3,5-Dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione
CID 135460522
3-[1-(2-Ethyl-6-methyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135472686
3-[1-(2,4-Dimethyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485029
3-{[(2,5-Dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione
CID 135485030
(3E)-3-[[(4-methoxyphenyl)amino]methylidene]chroman-2,4-dione
CID 135420967
(3Z)-3-{[(4-methylphenyl)amino]methylidene}-2H-chromene-2,4(3H)-dione
CID 135454250
(3E)-3-[(2-methoxyanilino)methylidene]chromene-2,4-dione
CID 135464796
(3E)-3-[(4-ethoxyanilino)methylidene]chromene-2,4-dione
CID 135474032
3-[1-(3-Acetyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485026
3-[1-(2-Fluoro-5-methyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485047
5-{[(E)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}-2-hydroxybenzoic acid
CID 135534180

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate (CID 135485032) is dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(/N=C/c2c(O)c3ccccc3oc2=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate?
The InChIKey is LZPHDLVSRSSQDN-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H15NO7/c1-26-18(23)11-7-12(19(24)27-2)9-13(8-11)21-10-15-17(22)14-5-3-4-6-16(14)28-20(15)25/h3-10,22H,1-2H3/b21-10+.
What are the key properties of dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate has a molecular weight of 381.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135485032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).