7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one

C31H27F3N4O4 — CID 145235814

IUPAC7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C21H21N3O2.C10H6F3NO2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h6-13H,4-5H2,1-3H3;1-4H,14H2
InChIKeyPBDPAFQYLDAMTF-UHFFFAOYSA-N
MW576.58 g/mol
LogP6.59
Rot. Bonds4

About 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one

7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one (PubChem CID 145235814) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
PubChem CID145235814
Molecular FormulaC31H27F3N4O4
Molecular Weight576.58 g/mol
Exact Mass576.20
IUPAC Name7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C21H21N3O2.C10H6F3NO2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h6-13H,4-5H2,1-3H3;1-4H,14H2
InChIKeyPBDPAFQYLDAMTF-UHFFFAOYSA-N
XLogP6.59
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Coumarin 30
CID 100335
Coumarin 7
CID 94381
3-(1-Methylbenzimidazol-2-yl)chromen-2-one
CID 951231
ST076513
CID 732122
7H-(1)Benzopyrano(3',2':3,4)pyrido(1,2-a)benzimidazole-6-carbonitrile, 3-(diethylamino)-7-imino-
CID 104185
3-(5-methyl-1H-benzimidazol-2-yl)chromen-2-one
CID 686134
2H-1-Benzopyran-2-one, 6-methoxy-3-(5-methoxy-1H-1,3-benzimidazol-2-yl)-
CID 4902022
10-(1H-benzo[d]imidazol-2-yl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one
CID 1370828
3-(Imidazo[1,2-a]pyridin-2-yl)-7-(piperazin-1-yl)-2H-chromen-2-one
CID 71622408
3-(6-Methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622687
3-(1H-benzo[d]imidazol-2-yl)-7-(piperazin-1-yl)-2H-chromen-2-one
CID 89657102
2H-1-Benzopyran-7-amine, 3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-imino-
CID 87294

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The IUPAC name of 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one (CID 145235814) is 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The canonical SMILES for 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1.Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
The InChIKey is PBDPAFQYLDAMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.C10H6F3NO2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3;11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h6-13H,4-5H2,1-3H3;1-4H,14H2.
What are the key properties of 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one?
7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one has a molecular weight of 576.58 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(trifluoromethyl)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one is sourced from PubChem (CID 145235814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).