(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate

C39H28N2O6 — CID 22114777

IUPAC(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2nc2cc(CN3C(=O)c4ccccc4C3=O)ccc12
InChIInChI=1S/C39H28N2O6/c1-23-18-27(38(44)46-22-25-10-4-3-5-11-25)19-24(2)35(23)47-39(45)34-30-14-8-9-15-32(30)40-33-20-26(16-17-31(33)34)21-41-36(42)28-12-6-7-13-29(28)37(41)43/h3-20H,21-22H2,1-2H3
InChIKeyVZJBTSORRMOFQA-UHFFFAOYSA-N
MW620.66 g/mol
LogP7.38
Rot. Bonds7

About (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate (PubChem CID 22114777) has the molecular formula C39H28N2O6 and a molecular weight of 620.66 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate
PubChem CID22114777
Molecular FormulaC39H28N2O6
Molecular Weight620.66 g/mol
Exact Mass620.19
IUPAC Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2nc2cc(CN3C(=O)c4ccccc4C3=O)ccc12
InChIInChI=1S/C39H28N2O6/c1-23-18-27(38(44)46-22-25-10-4-3-5-11-25)19-24(2)35(23)47-39(45)34-30-14-8-9-15-32(30)40-33-20-26(16-17-31(33)34)21-41-36(42)28-12-6-7-13-29(28)37(41)43/h3-20H,21-22H2,1-2H3
InChIKeyVZJBTSORRMOFQA-UHFFFAOYSA-N
XLogP7.38
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
CID 21459665
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-dimethoxyphosphoryloxyacridine-9-carboxylate
CID 21043522
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate
CID 58704028
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
CID 11619895
(4-butoxycarbonyl-2,6-dimethylphenyl) 4-methoxyacridine-9-carboxylate
CID 89316556
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718
(4-methoxyphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16578464
(4-propan-2-ylphenyl)methyl 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889985

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate?
The IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate (CID 22114777) is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate.
What is the SMILES notation for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate?
The canonical SMILES for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate is Cc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2nc2cc(CN3C(=O)c4ccccc4C3=O)ccc12.
What is the InChIKey of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate?
The InChIKey is VZJBTSORRMOFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O6/c1-23-18-27(38(44)46-22-25-10-4-3-5-11-25)19-24(2)35(23)47-39(45)34-30-14-8-9-15-32(30)40-33-20-26(16-17-31(33)34)21-41-36(42)28-12-6-7-13-29(28)37(41)43/h3-20H,21-22H2,1-2H3.
What are the key properties of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate?
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate has a molecular weight of 620.66 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate is sourced from PubChem (CID 22114777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).