7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile

C20H15N3O3 — CID 143162571

IUPAC7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile
SMILESCc1ccc2oc(-c3c(C#N)c4ccc(N(C)C)cc4oc3=O)nc2c1
InChIInChI=1S/C20H15N3O3/c1-11-4-7-16-15(8-11)22-19(25-16)18-14(10-21)13-6-5-12(23(2)3)9-17(13)26-20(18)24/h4-9H,1-3H3
InChIKeyZCWCHCRCLDEEBW-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.85
Rot. Bonds2

About 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile

7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile (PubChem CID 143162571) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile.

Molecular Properties

Compound Name7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile
PubChem CID143162571
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile
SMILESCc1ccc2oc(-c3c(C#N)c4ccc(N(C)C)cc4oc3=O)nc2c1
InChIInChI=1S/C20H15N3O3/c1-11-4-7-16-15(8-11)22-19(25-16)18-14(10-21)13-6-5-12(23(2)3)9-17(13)26-20(18)24/h4-9H,1-3H3
InChIKeyZCWCHCRCLDEEBW-UHFFFAOYSA-N
XLogP3.85
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.85
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

5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
sodium 3-cyano-7-methyl-2-oxochromen-4-olate
CID 90675185
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
3-bromo-7-(dimethylamino)-4-methylchromen-2-one
CID 121011345
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
1-[4-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione
CID 18348307
3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 103430680
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-(4,5-dihydro-1H-imidazol-2-yl)-5-methyl-1,3-benzoxazole
CID 119091935
2,4-diamino-8-methyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
CID 71725756

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile?
The IUPAC name of 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile (CID 143162571) is 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile.
What is the SMILES notation for 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile?
The canonical SMILES for 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile is Cc1ccc2oc(-c3c(C#N)c4ccc(N(C)C)cc4oc3=O)nc2c1.
What is the InChIKey of 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile?
The InChIKey is ZCWCHCRCLDEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-11-4-7-16-15(8-11)22-19(25-16)18-14(10-21)13-6-5-12(23(2)3)9-17(13)26-20(18)24/h4-9H,1-3H3.
What are the key properties of 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile?
7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile has a molecular weight of 345.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-(5-methyl-1,3-benzoxazol-2-yl)-2-oxochromene-4-carbonitrile is sourced from PubChem (CID 143162571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).