[(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate

C26H27NO4 — CID 22575100

IUPAC[(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2C(=C\c3ccc4c(c3)OCO4)\[C@@H]3CC[C@]\2(C)C3(C)C)cc1
InChIInChI=1S/C26H27NO4/c1-16-5-8-18(9-6-16)24(28)31-27-23-19(20-11-12-26(23,4)25(20,2)3)13-17-7-10-21-22(14-17)30-15-29-21/h5-10,13-14,20H,11-12,15H2,1-4H3/b19-13+,27-23+/t20-,26-/m0/s1
InChIKeyVGXOTHSVUJMPMB-UOXWJKIXSA-N
MW417.51 g/mol
LogP5.78
Rot. Bonds3

About [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate

[(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate (PubChem CID 22575100) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
PubChem CID22575100
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2C(=C\c3ccc4c(c3)OCO4)\[C@@H]3CC[C@]\2(C)C3(C)C)cc1
InChIInChI=1S/C26H27NO4/c1-16-5-8-18(9-6-16)24(28)31-27-23-19(20-11-12-26(23,4)25(20,2)3)13-17-7-10-21-22(14-17)30-15-29-21/h5-10,13-14,20H,11-12,15H2,1-4H3/b19-13+,27-23+/t20-,26-/m0/s1
InChIKeyVGXOTHSVUJMPMB-UOXWJKIXSA-N
XLogP5.78
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate
CID 4235661
[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate
CID 5106847
[(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate
CID 7295924
[(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate
CID 23351885
[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 134100742
[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate
CID 134101852
(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate
CID 2728136
(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
trimethyl-[2-methyl-4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 98048578
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 5348728

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?
The IUPAC name of [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate (CID 22575100) is [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C2C(=C\c3ccc4c(c3)OCO4)\[C@@H]3CC[C@]\2(C)C3(C)C)cc1.
What is the InChIKey of [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?
The InChIKey is VGXOTHSVUJMPMB-UOXWJKIXSA-N. The full InChI is InChI=1S/C26H27NO4/c1-16-5-8-18(9-6-16)24(28)31-27-23-19(20-11-12-26(23,4)25(20,2)3)13-17-7-10-21-22(14-17)30-15-29-21/h5-10,13-14,20H,11-12,15H2,1-4H3/b19-13+,27-23+/t20-,26-/m0/s1.
What are the key properties of [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?
[(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate has a molecular weight of 417.51 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 22575100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).