[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C24H17NO6 — CID 16530409

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1O
InChIInChI=1S/C24H17NO6/c1-13-5-4-8-18(21(13)27)24(30)31-12-20(26)25-14-9-10-17-19(11-14)23(29)16-7-3-2-6-15(16)22(17)28/h2-11,27H,12H2,1H3,(H,25,26)
InChIKeyUBJFBYGGZMWQQE-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.27
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 16530409) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID16530409
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1O
InChIInChI=1S/C24H17NO6/c1-13-5-4-8-18(21(13)27)24(30)31-12-20(26)25-14-9-10-17-19(11-14)23(29)16-7-3-2-6-15(16)22(17)28/h2-11,27H,12H2,1H3,(H,25,26)
InChIKeyUBJFBYGGZMWQQE-UHFFFAOYSA-N
XLogP3.27
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578358
[2-(4-acetylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578372
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578282
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229186
[2-(2-chloroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578232
[2-(2-ethylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840630
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 42118835
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9460457
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 16530409) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is UBJFBYGGZMWQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c1-13-5-4-8-18(21(13)27)24(30)31-12-20(26)25-14-9-10-17-19(11-14)23(29)16-7-3-2-6-15(16)22(17)28/h2-11,27H,12H2,1H3,(H,25,26).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 415.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 16530409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).