2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

C25H19NO7 — CID 46805477

IUPAC2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H19NO7/c1-14-11-15(2)13-16(12-14)32-9-10-33-25(29)20-8-7-19-21(22(20)26(30)31)24(28)18-6-4-3-5-17(18)23(19)27/h3-8,11-13H,9-10H2,1-2H3
InChIKeyCAPSOMNTDUEAMW-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.22
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 46805477) has the molecular formula C25H19NO7 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID46805477
Molecular FormulaC25H19NO7
Molecular Weight445.43 g/mol
Exact Mass445.12
IUPAC Name2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C25H19NO7/c1-14-11-15(2)13-16(12-14)32-9-10-33-25(29)20-8-7-19-21(22(20)26(30)31)24(28)18-6-4-3-5-17(18)23(19)27/h3-8,11-13H,9-10H2,1-2H3
InChIKeyCAPSOMNTDUEAMW-UHFFFAOYSA-N
XLogP4.22
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4024911
2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521494
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55567783
[2-(2-bromoanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3638858

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 46805477) is 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is Cc1cc(C)cc(OCCOC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is CAPSOMNTDUEAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7/c1-14-11-15(2)13-16(12-14)32-9-10-33-25(29)20-8-7-19-21(22(20)26(30)31)24(28)18-6-4-3-5-17(18)23(19)27/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 445.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 46805477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).