3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C19H24BNO — CID 143706828

IUPAC3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESC=C/C=C\C=C/CC1(c2ccccc2)OB(C)N2CCCC21
InChIInChI=1S/C19H24BNO/c1-3-4-5-6-10-15-19(17-12-8-7-9-13-17)18-14-11-16-21(18)20(2)22-19/h3-10,12-13,18H,1,11,14-16H2,2H3/b5-4-,10-6-
InChIKeyPVYFQCQOXNNWMM-ARSRRCBKSA-N
MW293.22 g/mol
LogP4.18
Rot. Bonds5

About 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 143706828) has the molecular formula C19H24BNO and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID143706828
Molecular FormulaC19H24BNO
Molecular Weight293.22 g/mol
Exact Mass293.20
IUPAC Name3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESC=C/C=C\C=C/CC1(c2ccccc2)OB(C)N2CCCC21
InChIInChI=1S/C19H24BNO/c1-3-4-5-6-10-15-19(17-12-8-7-9-13-17)18-14-11-16-21(18)20(2)22-19/h3-10,12-13,18H,1,11,14-16H2,2H3/b5-4-,10-6-
InChIKeyPVYFQCQOXNNWMM-ARSRRCBKSA-N
XLogP4.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
CID 54565321
(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 11246432
1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 102449075
(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 68925330
(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 72707687
(2S,3S)-3-methyl-2-phenyl-2-prop-2-enyloxirane
CID 11367280
CID 174164192
CID 174164192
(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 14814045
(3aR)-1-methyl-3,3-diphenyl-5,6-dihydro-4H-pyrrolo[1,2-c][1,3,2]oxazaborol-3a-amine
CID 58950655
(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone
CID 157404792

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 143706828) is 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is C=C/C=C\C=C/CC1(c2ccccc2)OB(C)N2CCCC21.
What is the InChIKey of 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is PVYFQCQOXNNWMM-ARSRRCBKSA-N. The full InChI is InChI=1S/C19H24BNO/c1-3-4-5-6-10-15-19(17-12-8-7-9-13-17)18-14-11-16-21(18)20(2)22-19/h3-10,12-13,18H,1,11,14-16H2,2H3/b5-4-,10-6-.
What are the key properties of 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 293.22 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 143706828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).