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

C22H20F3N3O2 — CID 134911970

IUPAC7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one
SMILESCCN(CC)c1ccc2c(C(F)(F)F)c(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIInChI=1S/C22H20F3N3O2/c1-4-28(5-2)13-10-11-14-17(12-13)30-21(29)18(19(14)22(23,24)25)20-26-15-8-6-7-9-16(15)27(20)3/h6-12H,4-5H2,1-3H3
InChIKeyLWXGZWAUTWEEFU-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.21
Rot. Bonds4

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

7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one (PubChem CID 134911970) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one
PubChem CID134911970
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one
SMILESCCN(CC)c1ccc2c(C(F)(F)F)c(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIInChI=1S/C22H20F3N3O2/c1-4-28(5-2)13-10-11-14-17(12-13)30-21(29)18(19(14)22(23,24)25)20-26-15-8-6-7-9-16(15)27(20)3/h6-12H,4-5H2,1-3H3
InChIKeyLWXGZWAUTWEEFU-UHFFFAOYSA-N
XLogP5.21
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)
CID 169053
1-((2-Methoxyphenyl)methyl)-2-methyl-1H-benzimidazole
CID 940002
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
7-Methoxy-3-(1-methyl-1H-benzoimidazol-2-yl)-chromen-2-one
CID 679749
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-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]chromen-2-one
CID 89656965
3-(1H-benzo[d]imidazol-2-yl)-7-(piperazin-1-yl)-2H-chromen-2-one
CID 89657102

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one (CID 134911970) is 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one is CCN(CC)c1ccc2c(C(F)(F)F)c(-c3nc4ccccc4n3C)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is LWXGZWAUTWEEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-4-28(5-2)13-10-11-14-17(12-13)30-21(29)18(19(14)22(23,24)25)20-26-15-8-6-7-9-16(15)27(20)3/h6-12H,4-5H2,1-3H3.
What are the key properties of 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one?
7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 415.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 134911970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).