(4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate

C28H27NO5 — CID 89316556

IUPAC(4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate
SMILESCCCCOC(=O)c1cc(C)c(OC(=O)c2c3ccccc3nc3c(OC)cccc23)c(C)c1
InChIInChI=1S/C28H27NO5/c1-5-6-14-33-27(30)19-15-17(2)26(18(3)16-19)34-28(31)24-20-10-7-8-12-22(20)29-25-21(24)11-9-13-23(25)32-4/h7-13,15-16H,5-6,14H2,1-4H3
InChIKeyQPNBSDUQWKSLAW-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.19
Rot. Bonds7

About (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate

(4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate (PubChem CID 89316556) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate.

Molecular Properties

Compound Name(4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate
PubChem CID89316556
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate
SMILESCCCCOC(=O)c1cc(C)c(OC(=O)c2c3ccccc3nc3c(OC)cccc23)c(C)c1
InChIInChI=1S/C28H27NO5/c1-5-6-14-33-27(30)19-15-17(2)26(18(3)16-19)34-28(31)24-20-10-7-8-12-22(20)29-25-21(24)11-9-13-23(25)32-4/h7-13,15-16H,5-6,14H2,1-4H3
InChIKeyQPNBSDUQWKSLAW-UHFFFAOYSA-N
XLogP6.19
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(4-butoxycarbonyl-2,6-dimethylphenyl) 2,4,7-trimethoxyacridine-9-carboxylate
CID 89316585
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-dimethoxyphosphoryloxyacridine-9-carboxylate
CID 21043522
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
CID 21459665
(111C)butyl benzoate
CID 11994383
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
(4-methoxycarbonyl-2,6-dimethylphenyl) 2-hydroxy-7-methoxyacridine-9-carboxylate
CID 88878421
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl quinoline-3-carboxylate
CID 54753708

Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate?
The IUPAC name of (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate (CID 89316556) is (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate.
What is the SMILES notation for (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate?
The canonical SMILES for (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate is CCCCOC(=O)c1cc(C)c(OC(=O)c2c3ccccc3nc3c(OC)cccc23)c(C)c1.
What is the InChIKey of (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate?
The InChIKey is QPNBSDUQWKSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-5-6-14-33-27(30)19-15-17(2)26(18(3)16-19)34-28(31)24-20-10-7-8-12-22(20)29-25-21(24)11-9-13-23(25)32-4/h7-13,15-16H,5-6,14H2,1-4H3.
What are the key properties of (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate?
(4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate is sourced from PubChem (CID 89316556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).