4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide

C27H21F3N2O4 — CID 46101127

IUPAC4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc2c(c1)CCc1c-2noc1-c1ccc(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H21F3N2O4/c1-34-19-9-11-20-16(13-19)5-10-21-24(20)32-36-25(21)15-3-7-18(8-4-15)31-26(33)17-6-12-23(35-2)22(14-17)27(28,29)30/h3-4,6-9,11-14H,5,10H2,1-2H3,(H,31,33)
InChIKeyPYCJMGIYYJYCFD-UHFFFAOYSA-N
MW494.47 g/mol
LogP6.40
Rot. Bonds5

About 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide

4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46101127) has the molecular formula C27H21F3N2O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46101127
Molecular FormulaC27H21F3N2O4
Molecular Weight494.47 g/mol
Exact Mass494.15
IUPAC Name4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc2c(c1)CCc1c-2noc1-c1ccc(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H21F3N2O4/c1-34-19-9-11-20-16(13-19)5-10-21-24(20)32-36-25(21)15-3-7-18(8-4-15)31-26(33)17-6-12-23(35-2)22(14-17)27(28,29)30/h3-4,6-9,11-14H,5,10H2,1-2H3,(H,31,33)
InChIKeyPYCJMGIYYJYCFD-UHFFFAOYSA-N
XLogP6.40
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 46101127) is 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is COc1ccc2c(c1)CCc1c-2noc1-c1ccc(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PYCJMGIYYJYCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O4/c1-34-19-9-11-20-16(13-19)5-10-21-24(20)32-36-25(21)15-3-7-18(8-4-15)31-26(33)17-6-12-23(35-2)22(14-17)27(28,29)30/h3-4,6-9,11-14H,5,10H2,1-2H3,(H,31,33).
What are the key properties of 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.47 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46101127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).