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

C26H27NO4 — CID 4235661

IUPAC[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C(=Cc2ccc3c(c2)OCO3)C2CCC1(C)C2(C)C
InChIInChI=1S/C26H27NO4/c1-16-7-5-6-8-18(16)24(28)31-27-23-19(20-11-12-26(23,4)25(20,2)3)13-17-9-10-21-22(14-17)30-15-29-21/h5-10,13-14,20H,11-12,15H2,1-4H3
InChIKeyAXSKTLXCIQWBAA-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.78
Rot. Bonds3

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

[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate (PubChem CID 4235661) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate.

Molecular Properties

Compound Name[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate
PubChem CID4235661
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C(=Cc2ccc3c(c2)OCO3)C2CCC1(C)C2(C)C
InChIInChI=1S/C26H27NO4/c1-16-7-5-6-8-18(16)24(28)31-27-23-19(20-11-12-26(23,4)25(20,2)3)13-17-9-10-21-22(14-17)30-15-29-21/h5-10,13-14,20H,11-12,15H2,1-4H3
InChIKeyAXSKTLXCIQWBAA-UHFFFAOYSA-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

[(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
[[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
[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996
trimethyl-[2-methyl-4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 98048578
(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 17484124
methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 99863840
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709

Frequently Asked Questions

What is the IUPAC name of [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate?
The IUPAC name of [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate (CID 4235661) is [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate.
What is the SMILES notation for [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate?
The canonical SMILES for [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate is Cc1ccccc1C(=O)ON=C1C(=Cc2ccc3c(c2)OCO3)C2CCC1(C)C2(C)C.
What is the InChIKey of [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate?
The InChIKey is AXSKTLXCIQWBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-16-7-5-6-8-18(16)24(28)31-27-23-19(20-11-12-26(23,4)25(20,2)3)13-17-9-10-21-22(14-17)30-15-29-21/h5-10,13-14,20H,11-12,15H2,1-4H3.
What are the key properties of [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate?
[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-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 [[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate is sourced from PubChem (CID 4235661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).