1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate

C23H21F3NO3- — CID 140776421

IUPAC1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
SMILESCCC1(C)C=C(c2cccc(N3CC(C(=O)[O-])C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C23H22F3NO3/c1-3-22(2)11-19(18-8-7-16(23(24,25)26)10-20(18)30-22)14-5-4-6-17(9-14)27-12-15(13-27)21(28)29/h4-11,15H,3,12-13H2,1-2H3,(H,28,29)/p-1
InChIKeyPRVAISVYWATBMT-UHFFFAOYSA-M
MW416.42 g/mol
LogP3.88
Rot. Bonds4

About 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate

1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate (PubChem CID 140776421) has the molecular formula C23H21F3NO3- and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Name1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
PubChem CID140776421
Molecular FormulaC23H21F3NO3-
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
SMILESCCC1(C)C=C(c2cccc(N3CC(C(=O)[O-])C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C23H22F3NO3/c1-3-22(2)11-19(18-8-7-16(23(24,25)26)10-20(18)30-22)14-5-4-6-17(9-14)27-12-15(13-27)21(28)29/h4-11,15H,3,12-13H2,1-2H3,(H,28,29)/p-1
InChIKeyPRVAISVYWATBMT-UHFFFAOYSA-M
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776435
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
CID 126645053
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 140776453
1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331356
sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate
CID 126645249
N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
CID 118325028
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118331380
4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 123490895
1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331365
1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331359
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid
CID 151295877

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate (CID 140776421) is 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate is CCC1(C)C=C(c2cccc(N3CC(C(=O)[O-])C3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is PRVAISVYWATBMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22F3NO3/c1-3-22(2)11-19(18-8-7-16(23(24,25)26)10-20(18)30-22)14-5-4-6-17(9-14)27-12-15(13-27)21(28)29/h4-11,15H,3,12-13H2,1-2H3,(H,28,29)/p-1.
What are the key properties of 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate?
1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 140776421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).