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

C40H32N2O6S — CID 118013492

IUPAC3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESO=S(=O)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1
InChIInChI=1S/C40H32N2O6S/c43-49(44,37-21-17-35(18-22-37)47-33-13-9-31(10-14-33)41-25-29-5-1-3-7-39(29)45-27-41)38-23-19-36(20-24-38)48-34-15-11-32(12-16-34)42-26-30-6-2-4-8-40(30)46-28-42/h1-24H,25-28H2
InChIKeyMOTMWQQKRDQWNO-UHFFFAOYSA-N
MW668.77 g/mol
LogP8.82
Rot. Bonds8

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

3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 118013492) has the molecular formula C40H32N2O6S and a molecular weight of 668.77 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID118013492
Molecular FormulaC40H32N2O6S
Molecular Weight668.77 g/mol
Exact Mass668.20
IUPAC Name3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESO=S(=O)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1
InChIInChI=1S/C40H32N2O6S/c43-49(44,37-21-17-35(18-22-37)47-33-13-9-31(10-14-33)41-25-29-5-1-3-7-39(29)45-27-41)38-23-19-36(20-24-38)48-34-15-11-32(12-16-34)42-26-30-6-2-4-8-40(30)46-28-42/h1-24H,25-28H2
InChIKeyMOTMWQQKRDQWNO-UHFFFAOYSA-N
XLogP8.82
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 118013492) is 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is O=S(=O)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is MOTMWQQKRDQWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O6S/c43-49(44,37-21-17-35(18-22-37)47-33-13-9-31(10-14-33)41-25-29-5-1-3-7-39(29)45-27-41)38-23-19-36(20-24-38)48-34-15-11-32(12-16-34)42-26-30-6-2-4-8-40(30)46-28-42/h1-24H,25-28H2.
What are the key properties of 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 668.77 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 118013492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).