1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone

C30H25NO2 — CID 92909963

IUPAC1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@H]1/C=C\c1ccccc1
InChIInChI=1S/C30H25NO2/c1-23(32)31-28-20-12-11-19-27(28)30(25-15-7-3-8-16-25,26-17-9-4-10-18-26)33-29(31)22-21-24-13-5-2-6-14-24/h2-22,29H,1H3/b22-21-/t29-/m0/s1
InChIKeyDUXSABVZZZUSPH-GGVPUECXSA-N
MW431.54 g/mol
LogP6.40
Rot. Bonds4

About 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone

1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone (PubChem CID 92909963) has the molecular formula C30H25NO2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone
PubChem CID92909963
Molecular FormulaC30H25NO2
Molecular Weight431.54 g/mol
Exact Mass431.19
IUPAC Name1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@H]1/C=C\c1ccccc1
InChIInChI=1S/C30H25NO2/c1-23(32)31-28-20-12-11-19-27(28)30(25-15-7-3-8-16-25,26-17-9-4-10-18-26)33-29(31)22-21-24-13-5-2-6-14-24/h2-22,29H,1H3/b22-21-/t29-/m0/s1
InChIKeyDUXSABVZZZUSPH-GGVPUECXSA-N
XLogP6.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone (CID 92909963) is 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone is CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@H]1/C=C\c1ccccc1.
What is the InChIKey of 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone?
The InChIKey is DUXSABVZZZUSPH-GGVPUECXSA-N. The full InChI is InChI=1S/C30H25NO2/c1-23(32)31-28-20-12-11-19-27(28)30(25-15-7-3-8-16-25,26-17-9-4-10-18-26)33-29(31)22-21-24-13-5-2-6-14-24/h2-22,29H,1H3/b22-21-/t29-/m0/s1.
What are the key properties of 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone?
1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone has a molecular weight of 431.54 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone is sourced from PubChem (CID 92909963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).