9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one

C26H29NO3 — CID 68842099

IUPAC9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one
SMILESCC(C)=CCC12C(=CC(=O)c3ccccc31)OC(C(C)C)N2OCc1ccccc1
InChIInChI=1S/C26H29NO3/c1-18(2)14-15-26-22-13-9-8-12-21(22)23(28)16-24(26)30-25(19(3)4)27(26)29-17-20-10-6-5-7-11-20/h5-14,16,19,25H,15,17H2,1-4H3
InChIKeyPGYCTGQNBMHBIX-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.76
Rot. Bonds6

About 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one

9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one (PubChem CID 68842099) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one.

Molecular Properties

Compound Name9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one
PubChem CID68842099
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one
SMILESCC(C)=CCC12C(=CC(=O)c3ccccc31)OC(C(C)C)N2OCc1ccccc1
InChIInChI=1S/C26H29NO3/c1-18(2)14-15-26-22-13-9-8-12-21(22)23(28)16-24(26)30-25(19(3)4)27(26)29-17-20-10-6-5-7-11-20/h5-14,16,19,25H,15,17H2,1-4H3
InChIKeyPGYCTGQNBMHBIX-UHFFFAOYSA-N
XLogP5.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-5-methyl-4-(2-methylpropyl)-3-phenylmethoxy-1,3-oxazolidin-2-one
CID 131848700
5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
CID 102590418
2-[(E)-but-2-en-2-yl]-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
CID 154723158
methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate
CID 101164918
benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952862
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
3-methyl-N-(1-phenylmethoxypropan-2-yl)but-2-en-1-amine
CID 131162694
4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione
CID 90713148
benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952871
benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate
CID 167995538
2,6,6-trimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
CID 154723152
methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 101118448

Frequently Asked Questions

What is the IUPAC name of 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one?
The IUPAC name of 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one (CID 68842099) is 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one.
What is the SMILES notation for 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one?
The canonical SMILES for 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one is CC(C)=CCC12C(=CC(=O)c3ccccc31)OC(C(C)C)N2OCc1ccccc1.
What is the InChIKey of 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one?
The InChIKey is PGYCTGQNBMHBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-18(2)14-15-26-22-13-9-8-12-21(22)23(28)16-24(26)30-25(19(3)4)27(26)29-17-20-10-6-5-7-11-20/h5-14,16,19,25H,15,17H2,1-4H3.
What are the key properties of 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one?
9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one has a molecular weight of 403.52 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(3-methylbut-2-enyl)-1-phenylmethoxy-2-propan-2-yl-2H-benzo[e][1,3]benzoxazol-5-one is sourced from PubChem (CID 68842099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).