(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C32H33NO3 — CID 3326222

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CCC2
InChIInChI=1S/C32H33NO3/c1-20-16-23(32(3,4)5)17-21(2)27(20)19-36-31(34)29-25-12-6-7-14-28(25)33-30-22(10-8-13-26(29)30)18-24-11-9-15-35-24/h6-7,9,11-12,14-18H,8,10,13,19H2,1-5H3
InChIKeyJHKCRLWGHCMDPQ-UHFFFAOYSA-N
MW479.62 g/mol
LogP7.98
Rot. Bonds4

About (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3326222) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID3326222
Molecular FormulaC32H33NO3
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CCC2
InChIInChI=1S/C32H33NO3/c1-20-16-23(32(3,4)5)17-21(2)27(20)19-36-31(34)29-25-12-6-7-14-28(25)33-30-22(10-8-13-26(29)30)18-24-11-9-15-35-24/h6-7,9,11-12,14-18H,8,10,13,19H2,1-5H3
InChIKeyJHKCRLWGHCMDPQ-UHFFFAOYSA-N
XLogP7.98
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3373287
[2-(tert-butylamino)-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6245326
[2-(methylamino)-2-oxoethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7959870
(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 5121421
2-phenoxyethyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 5010246
(2-chloro-4-fluorophenyl)methyl (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6217191
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4602638
(2-ethoxy-2-oxoethyl) (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 27015346
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4543733
(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4022315
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (4Z)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7240873
1-cyanoethyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4780233

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 3326222) is (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CCC2.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is JHKCRLWGHCMDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3/c1-20-16-23(32(3,4)5)17-21(2)27(20)19-36-31(34)29-25-12-6-7-14-28(25)33-30-22(10-8-13-26(29)30)18-24-11-9-15-35-24/h6-7,9,11-12,14-18H,8,10,13,19H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3326222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).