3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine

C43H35F3N2O4 — CID 118013491

IUPAC3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C43H35F3N2O4/c1-42(43(44,45)46,32-10-18-36(19-11-32)51-38-22-14-34(15-23-38)47-26-30-6-2-4-8-40(30)49-28-47)33-12-20-37(21-13-33)52-39-24-16-35(17-25-39)48-27-31-7-3-5-9-41(31)50-29-48/h2-25H,26-29H2,1H3
InChIKeyYDUGRSSGSBLBIK-UHFFFAOYSA-N
MW700.76 g/mol
LogP10.85
Rot. Bonds8

About 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine

3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 118013491) has the molecular formula C43H35F3N2O4 and a molecular weight of 700.76 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID118013491
Molecular FormulaC43H35F3N2O4
Molecular Weight700.76 g/mol
Exact Mass700.25
IUPAC Name3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C43H35F3N2O4/c1-42(43(44,45)46,32-10-18-36(19-11-32)51-38-22-14-34(15-23-38)47-26-30-6-2-4-8-40(30)49-28-47)33-12-20-37(21-13-33)52-39-24-16-35(17-25-39)48-27-31-7-3-5-9-41(31)50-29-48/h2-25H,26-29H2,1H3
InChIKeyYDUGRSSGSBLBIK-UHFFFAOYSA-N
XLogP10.85
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.76
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 118013491) is 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is CC(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is YDUGRSSGSBLBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F3N2O4/c1-42(43(44,45)46,32-10-18-36(19-11-32)51-38-22-14-34(15-23-38)47-26-30-6-2-4-8-40(30)49-28-47)33-12-20-37(21-13-33)52-39-24-16-35(17-25-39)48-27-31-7-3-5-9-41(31)50-29-48/h2-25H,26-29H2,1H3.
What are the key properties of 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 700.76 g/mol, XLogP of 10.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 118013491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).