[(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate

C19H13NO4 — CID 144511536

IUPAC[(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate
SMILESC=N/C(OC(=O)c1cc2ccccc2oc1=O)=c1/ccccc1=C
InChIInChI=1S/C19H13NO4/c1-12-7-3-5-9-14(12)17(20-2)24-19(22)15-11-13-8-4-6-10-16(13)23-18(15)21/h3-11H,1-2H2/b17-14+
InChIKeyOJSJWABECDSBFM-SAPNQHFASA-N
MW319.32 g/mol
LogP1.83
Rot. Bonds3

About [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate

[(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate (PubChem CID 144511536) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate
PubChem CID144511536
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name[(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate
SMILESC=N/C(OC(=O)c1cc2ccccc2oc1=O)=c1/ccccc1=C
InChIInChI=1S/C19H13NO4/c1-12-7-3-5-9-14(12)17(20-2)24-19(22)15-11-13-8-4-6-10-16(13)23-18(15)21/h3-11H,1-2H2/b17-14+
InChIKeyOJSJWABECDSBFM-SAPNQHFASA-N
XLogP1.83
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Coumarin-3-Carboxylic Acid
CID 10752
3-Acetylcoumarin
CID 77553
ethyl 2-oxo-2H-chromene-3-carboxylate
CID 15800
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, phenyl ester
CID 40956
Methyl 2-oxo-2H-1-benzopyran-3-carboxylate
CID 30553
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, propyl ester
CID 38280
Methoxy-acetyl coumarine
CID 12499681
Isopropyl 2-oxo-2H-chromene-3-carboxylate
CID 541823
Benzyl 2-oxo-2H-chromene-3-carboxylate
CID 562728
Butyl coumarin-3-carboxylate
CID 24044
phenyl 6-methyl-2-oxo-2H-chromene-3-carboxylate
CID 10516846
2-(3-oxo-1-buten-1-yl)phenyl 2-oxo-2H-chromene-3-carboxylate
CID 2132327

Frequently Asked Questions

What is the IUPAC name of [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate (CID 144511536) is [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate is C=N/C(OC(=O)c1cc2ccccc2oc1=O)=c1/ccccc1=C.
What is the InChIKey of [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate?
The InChIKey is OJSJWABECDSBFM-SAPNQHFASA-N. The full InChI is InChI=1S/C19H13NO4/c1-12-7-3-5-9-14(12)17(20-2)24-19(22)15-11-13-8-4-6-10-16(13)23-18(15)21/h3-11H,1-2H2/b17-14+.
What are the key properties of [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate?
[(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(methylideneamino)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 144511536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).