(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate

C36H29NO5 — CID 21459665

IUPAC(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
SMILESCCOc1ccc2c(C(=O)Oc3c(C)cc(C(=O)OCc4ccccc4)cc3C)c3cc4ccccc4cc3nc2c1
InChIInChI=1S/C36H29NO5/c1-4-40-28-14-15-29-32(20-28)37-31-19-26-13-9-8-12-25(26)18-30(31)33(29)36(39)42-34-22(2)16-27(17-23(34)3)35(38)41-21-24-10-6-5-7-11-24/h5-20H,4,21H2,1-3H3
InChIKeyFELFEGIWCKLJHA-UHFFFAOYSA-N
MW555.63 g/mol
LogP8.13
Rot. Bonds7

About (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate (PubChem CID 21459665) has the molecular formula C36H29NO5 and a molecular weight of 555.63 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
PubChem CID21459665
Molecular FormulaC36H29NO5
Molecular Weight555.63 g/mol
Exact Mass555.20
IUPAC Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
SMILESCCOc1ccc2c(C(=O)Oc3c(C)cc(C(=O)OCc4ccccc4)cc3C)c3cc4ccccc4cc3nc2c1
InChIInChI=1S/C36H29NO5/c1-4-40-28-14-15-29-32(20-28)37-31-19-26-13-9-8-12-25(26)18-30(31)33(29)36(39)42-34-22(2)16-27(17-23(34)3)35(38)41-21-24-10-6-5-7-11-24/h5-20H,4,21H2,1-3H3
InChIKeyFELFEGIWCKLJHA-UHFFFAOYSA-N
XLogP8.13
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-dimethoxyphosphoryloxyacridine-9-carboxylate
CID 21043522
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate
CID 22114777
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate
CID 58704028
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 90757798
(4-ethoxyphenyl)methyl benzoate
CID 91595481
(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
(4-methoxycarbonyl-2,6-dimethylphenyl) 2-hydroxy-7-methoxyacridine-9-carboxylate
CID 88878421
3-[2-(diethylamino)ethoxy]benzo[b]acridine-12-carboxylic acid
CID 22071081
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate?
The IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate (CID 21459665) is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate.
What is the SMILES notation for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate?
The canonical SMILES for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate is CCOc1ccc2c(C(=O)Oc3c(C)cc(C(=O)OCc4ccccc4)cc3C)c3cc4ccccc4cc3nc2c1.
What is the InChIKey of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate?
The InChIKey is FELFEGIWCKLJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO5/c1-4-40-28-14-15-29-32(20-28)37-31-19-26-13-9-8-12-25(26)18-30(31)33(29)36(39)42-34-22(2)16-27(17-23(34)3)35(38)41-21-24-10-6-5-7-11-24/h5-20H,4,21H2,1-3H3.
What are the key properties of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate?
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate is sourced from PubChem (CID 21459665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).