[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate

C23H14BrNO5 — CID 3678328

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H14BrNO5/c24-14-6-3-5-13(11-14)23(29)30-12-19(26)25-18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12H2,(H,25,26)
InChIKeyPVTBGYDOKGSIPU-UHFFFAOYSA-N
MW464.27 g/mol
LogP4.02
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate (PubChem CID 3678328) has the molecular formula C23H14BrNO5 and a molecular weight of 464.27 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
PubChem CID3678328
Molecular FormulaC23H14BrNO5
Molecular Weight464.27 g/mol
Exact Mass463.01
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H14BrNO5/c24-14-6-3-5-13(11-14)23(29)30-12-19(26)25-18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12H2,(H,25,26)
InChIKeyPVTBGYDOKGSIPU-UHFFFAOYSA-N
XLogP4.02
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 4-(hydroxymethyl)benzoate
CID 7871910
[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] 2,4-dihydroxybenzoate
CID 18162351
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 3692079
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(2-bromoanilino)-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
CID 46666565

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate (CID 3678328) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is PVTBGYDOKGSIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrNO5/c24-14-6-3-5-13(11-14)23(29)30-12-19(26)25-18-10-4-9-17-20(18)22(28)16-8-2-1-7-15(16)21(17)27/h1-11H,12H2,(H,25,26).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 464.27 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 3678328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).