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

C23H15NO7 — CID 18162351

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H15NO7/c25-12-8-9-15(18(26)10-12)23(30)31-11-19(27)24-17-7-3-6-16-20(17)22(29)14-5-2-1-4-13(14)21(16)28/h1-10,25-26H,11H2,(H,24,27)
InChIKeyLXISUFZBERLIAV-UHFFFAOYSA-N
MW417.37 g/mol
LogP2.67
Rot. Bonds4

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

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 18162351) has the molecular formula C23H15NO7 and a molecular weight of 417.37 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID18162351
Molecular FormulaC23H15NO7
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H15NO7/c25-12-8-9-15(18(26)10-12)23(30)31-11-19(27)24-17-7-3-6-16-20(17)22(29)14-5-2-1-4-13(14)21(16)28/h1-10,25-26H,11H2,(H,24,27)
InChIKeyLXISUFZBERLIAV-UHFFFAOYSA-N
XLogP2.67
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
CID 3678328
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 3592243
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910
[2-(2-acetylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611608
[2-(2-carbamoylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7890744
[2-(4-bromoanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536586
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3683273
[2-(2-bromoanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3638858
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4692428
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870700
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 3692079

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 18162351) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate is O=C(COC(=O)c1ccc(O)cc1O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is LXISUFZBERLIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO7/c25-12-8-9-15(18(26)10-12)23(30)31-11-19(27)24-17-7-3-6-16-20(17)22(29)14-5-2-1-4-13(14)21(16)28/h1-10,25-26H,11H2,(H,24,27).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 417.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 18162351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).