methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate

C18H13NO5 — CID 135485025

IUPACmethyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H13NO5/c1-23-17(21)11-6-2-4-8-14(11)19-10-13-16(20)12-7-3-5-9-15(12)24-18(13)22/h2-10,20H,1H3/b19-10+
InChIKeyFHNCQQYZIMOZER-VXLYETTFSA-N
MW323.30 g/mol
LogP3.04
Rot. Bonds3

About methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate

methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate (PubChem CID 135485025) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
PubChem CID135485025
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Namemethyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H13NO5/c1-23-17(21)11-6-2-4-8-14(11)19-10-13-16(20)12-7-3-5-9-15(12)24-18(13)22/h2-10,20H,1H3/b19-10+
InChIKeyFHNCQQYZIMOZER-VXLYETTFSA-N
XLogP3.04
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate
CID 135613003
3-[(3,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135460522
3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322
4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
CID 135415446
tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate
CID 135547746
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135485045
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
CID 135535959
4-hydroxy-3-(naphthalen-1-yliminomethyl)benzo[h]chromen-2-one
CID 135437637
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
4-hydroxy-3-(quinoxalin-6-yliminomethyl)chromen-2-one
CID 137251028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The IUPAC name of methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate (CID 135485025) is methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate is COC(=O)c1ccccc1/N=C/c1c(O)c2ccccc2oc1=O.
What is the InChIKey of methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The InChIKey is FHNCQQYZIMOZER-VXLYETTFSA-N. The full InChI is InChI=1S/C18H13NO5/c1-23-17(21)11-6-2-4-8-14(11)19-10-13-16(20)12-7-3-5-9-15(12)24-18(13)22/h2-10,20H,1H3/b19-10+.
What are the key properties of methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate has a molecular weight of 323.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 135485025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).