3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine

C36H34N2O2 — CID 155132976

IUPAC3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine
SMILESC1=C(C2Oc3ccccc3CN2Cc2ccccc2)CCC(C2Oc3ccccc3CN2Cc2ccccc2)=C1
InChIInChI=1S/C36H34N2O2/c1-3-11-27(12-4-1)23-37-25-31-15-7-9-17-33(31)39-35(37)29-19-21-30(22-20-29)36-38(24-28-13-5-2-6-14-28)26-32-16-8-10-18-34(32)40-36/h1-19,21,35-36H,20,22-26H2
InChIKeyPWKHDDMDAZDGHU-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.47
Rot. Bonds6

About 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine

3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 155132976) has the molecular formula C36H34N2O2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID155132976
Molecular FormulaC36H34N2O2
Molecular Weight526.68 g/mol
Exact Mass526.26
IUPAC Name3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine
SMILESC1=C(C2Oc3ccccc3CN2Cc2ccccc2)CCC(C2Oc3ccccc3CN2Cc2ccccc2)=C1
InChIInChI=1S/C36H34N2O2/c1-3-11-27(12-4-1)23-37-25-31-15-7-9-17-33(31)39-35(37)29-19-21-30(22-20-29)36-38(24-28-13-5-2-6-14-28)26-32-16-8-10-18-34(32)40-36/h1-19,21,35-36H,20,22-26H2
InChIKeyPWKHDDMDAZDGHU-UHFFFAOYSA-N
XLogP7.47
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Related Compounds

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CID 132819427
4-benzyl-5H-1,4-benzoxazepin-3-one
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(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
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CID 162778630
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CID 174411979
1-benzyl-2-(difluoromethyl)-2,3-dihydroindole
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(4S)-1-benzyl-2,4-dimethylpyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine (CID 155132976) is 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine is C1=C(C2Oc3ccccc3CN2Cc2ccccc2)CCC(C2Oc3ccccc3CN2Cc2ccccc2)=C1.
What is the InChIKey of 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is PWKHDDMDAZDGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O2/c1-3-11-27(12-4-1)23-37-25-31-15-7-9-17-33(31)39-35(37)29-19-21-30(22-20-29)36-38(24-28-13-5-2-6-14-28)26-32-16-8-10-18-34(32)40-36/h1-19,21,35-36H,20,22-26H2.
What are the key properties of 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine?
3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 526.68 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[4-(3-benzyl-2,4-dihydro-1,3-benzoxazin-2-yl)cyclohexa-1,3-dien-1-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 155132976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).