5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole

C23H21F6N5O2 — CID 10279320

IUPAC5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(c1ccc(C(F)(F)F)cc1)c1nn[nH]n1
InChIInChI=1S/C23H21F6N5O2/c1-3-5-13-11-16-19(36-32-20(16)23(27,28)29)15(6-4-2)17(13)35-18(21-30-33-34-31-21)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,30,31,33,34)
InChIKeyYWATYYHNOUWBMJ-UHFFFAOYSA-N
MW513.44 g/mol
LogP6.45
Rot. Bonds8

About 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole

5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 10279320) has the molecular formula C23H21F6N5O2 and a molecular weight of 513.44 g/mol. Its IUPAC name is 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole
PubChem CID10279320
Molecular FormulaC23H21F6N5O2
Molecular Weight513.44 g/mol
Exact Mass513.16
IUPAC Name5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(c1ccc(C(F)(F)F)cc1)c1nn[nH]n1
InChIInChI=1S/C23H21F6N5O2/c1-3-5-13-11-16-19(36-32-20(16)23(27,28)29)15(6-4-2)17(13)35-18(21-30-33-34-31-21)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,30,31,33,34)
InChIKeyYWATYYHNOUWBMJ-UHFFFAOYSA-N
XLogP6.45
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole?
The IUPAC name of 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole (CID 10279320) is 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole.
What is the SMILES notation for 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole?
The canonical SMILES for 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(c1ccc(C(F)(F)F)cc1)c1nn[nH]n1.
What is the InChIKey of 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole?
The InChIKey is YWATYYHNOUWBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O2/c1-3-5-13-11-16-19(36-32-20(16)23(27,28)29)15(6-4-2)17(13)35-18(21-30-33-34-31-21)12-7-9-14(10-8-12)22(24,25)26/h7-11,18H,3-6H2,1-2H3,(H,30,31,33,34).
What are the key properties of 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole?
5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 513.44 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 10279320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).