2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate

C23H22Br2N2O5 — CID 19133078

IUPAC2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C23H22Br2N2O5/c1-3-27(4-2)9-10-31-22(29)14-5-7-17(8-6-14)26-21(28)18-12-15-11-16(24)13-19(25)20(15)32-23(18)30/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,26,28)
InChIKeySVWYMAMIWSFCLB-UHFFFAOYSA-N
MW566.25 g/mol
LogP5.07
Rot. Bonds8

About 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate

2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate (PubChem CID 19133078) has the molecular formula C23H22Br2N2O5 and a molecular weight of 566.25 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate
PubChem CID19133078
Molecular FormulaC23H22Br2N2O5
Molecular Weight566.25 g/mol
Exact Mass563.99
IUPAC Name2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C23H22Br2N2O5/c1-3-27(4-2)9-10-31-22(29)14-5-7-17(8-6-14)26-21(28)18-12-15-11-16(24)13-19(25)20(15)32-23(18)30/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,26,28)
InChIKeySVWYMAMIWSFCLB-UHFFFAOYSA-N
XLogP5.07
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.25
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide
CID 1111841
3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19171830
6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 1111870
pentyl 6,8-dibromo-2-oxochromene-3-carboxylate
CID 21236000
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
propyl 4-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoate
CID 19207105
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
2-(diethylamino)ethyl 4-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 2371457
2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate
CID 2336394
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate
CID 11718721

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate (CID 19133078) is 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate?
The InChIKey is SVWYMAMIWSFCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2N2O5/c1-3-27(4-2)9-10-31-22(29)14-5-7-17(8-6-14)26-21(28)18-12-15-11-16(24)13-19(25)20(15)32-23(18)30/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,26,28).
What are the key properties of 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate?
2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate has a molecular weight of 566.25 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 19133078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).