(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H19NO2 — CID 21271351

IUPAC(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccc(Nc2ccccc2)cc1)C1CC2C=CC1C2
InChIInChI=1S/C20H19NO2/c22-20(19-13-14-6-7-15(19)12-14)23-18-10-8-17(9-11-18)21-16-4-2-1-3-5-16/h1-11,14-15,19,21H,12-13H2
InChIKeyYWVGOZOJRNBUGB-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.55
Rot. Bonds4

About (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21271351) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21271351
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccc(Nc2ccccc2)cc1)C1CC2C=CC1C2
InChIInChI=1S/C20H19NO2/c22-20(19-13-14-6-7-15(19)12-14)23-18-10-8-17(9-11-18)21-16-4-2-1-3-5-16/h1-11,14-15,19,21H,12-13H2
InChIKeyYWVGOZOJRNBUGB-UHFFFAOYSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121414335
[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21273715
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162701201
furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100808985
(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584030
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53260987
(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122218105
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301

Frequently Asked Questions

What is the IUPAC name of (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21271351) is (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Oc1ccc(Nc2ccccc2)cc1)C1CC2C=CC1C2.
What is the InChIKey of (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YWVGOZOJRNBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c22-20(19-13-14-6-7-15(19)12-14)23-18-10-8-17(9-11-18)21-16-4-2-1-3-5-16/h1-11,14-15,19,21H,12-13H2.
What are the key properties of (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21271351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).