[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C24H17NO6 — CID 7871910

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H17NO6/c26-12-14-8-10-15(11-9-14)24(30)31-13-20(27)25-19-7-3-6-18-21(19)23(29)17-5-2-1-4-16(17)22(18)28/h1-11,26H,12-13H2,(H,25,27)
InChIKeyUAZKJXVUBMPJEX-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.75
Rot. Bonds5

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 7871910) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID7871910
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H17NO6/c26-12-14-8-10-15(11-9-14)24(30)31-13-20(27)25-19-7-3-6-18-21(19)23(29)17-5-2-1-4-16(17)22(18)28/h1-11,26H,12-13H2,(H,25,27)
InChIKeyUAZKJXVUBMPJEX-UHFFFAOYSA-N
XLogP2.75
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.75
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-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 3592243
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
CID 3678328
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3683273
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4692428
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 3692079
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18162351
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524816
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871890
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 7871910) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(COC(=O)c1ccc(CO)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is UAZKJXVUBMPJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c26-12-14-8-10-15(11-9-14)24(30)31-13-20(27)25-19-7-3-6-18-21(19)23(29)17-5-2-1-4-16(17)22(18)28/h1-11,26H,12-13H2,(H,25,27).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 415.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 7871910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).