3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine

C39H42N2O2 — CID 90761222

IUPAC3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESC=CCCc1cc(C(C)(C)c2ccc(N3COc4ccccc4C3)cc2CCC=C)ccc1N1COc2ccccc2C1
InChIInChI=1S/C39H42N2O2/c1-5-7-13-29-24-34(40-25-31-15-9-11-17-37(31)42-27-40)20-21-35(29)39(3,4)33-19-22-36(30(23-33)14-8-6-2)41-26-32-16-10-12-18-38(32)43-28-41/h5-6,9-12,15-24H,1-2,7-8,13-14,25-28H2,3-4H3
InChIKeyAOOKTUVQTCSFNZ-UHFFFAOYSA-N
MW570.78 g/mol
LogP8.96
Rot. Bonds10

About 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine

3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 90761222) has the molecular formula C39H42N2O2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID90761222
Molecular FormulaC39H42N2O2
Molecular Weight570.78 g/mol
Exact Mass570.32
IUPAC Name3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESC=CCCc1cc(C(C)(C)c2ccc(N3COc4ccccc4C3)cc2CCC=C)ccc1N1COc2ccccc2C1
InChIInChI=1S/C39H42N2O2/c1-5-7-13-29-24-34(40-25-31-15-9-11-17-37(31)42-27-40)20-21-35(29)39(3,4)33-19-22-36(30(23-33)14-8-6-2)41-26-32-16-10-12-18-38(32)43-28-41/h5-6,9-12,15-24H,1-2,7-8,13-14,25-28H2,3-4H3
InChIKeyAOOKTUVQTCSFNZ-UHFFFAOYSA-N
XLogP8.96
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 90761222) is 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine is C=CCCc1cc(C(C)(C)c2ccc(N3COc4ccccc4C3)cc2CCC=C)ccc1N1COc2ccccc2C1.
What is the InChIKey of 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is AOOKTUVQTCSFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O2/c1-5-7-13-29-24-34(40-25-31-15-9-11-17-37(31)42-27-40)20-21-35(29)39(3,4)33-19-22-36(30(23-33)14-8-6-2)41-26-32-16-10-12-18-38(32)43-28-41/h5-6,9-12,15-24H,1-2,7-8,13-14,25-28H2,3-4H3.
What are the key properties of 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine?
3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 570.78 g/mol, XLogP of 8.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-but-3-enyl-4-[2-[2-but-3-enyl-4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 90761222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).