propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate

C23H21BrN2O5 — CID 55789898

IUPACpropyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1
InChIInChI=1S/C23H21BrN2O5/c1-2-13-30-23(29)16-5-9-17(10-6-16)25-21(27)14-15-3-7-18(8-4-15)26-22(28)19-11-12-20(24)31-19/h3-12H,2,13-14H2,1H3,(H,25,27)(H,26,28)
InChIKeyODEQAKNJQMBGAQ-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.04
Rot. Bonds8

About propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate

propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate (PubChem CID 55789898) has the molecular formula C23H21BrN2O5 and a molecular weight of 485.33 g/mol. Its IUPAC name is propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate
PubChem CID55789898
Molecular FormulaC23H21BrN2O5
Molecular Weight485.33 g/mol
Exact Mass484.06
IUPAC Namepropyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1
InChIInChI=1S/C23H21BrN2O5/c1-2-13-30-23(29)16-5-9-17(10-6-16)25-21(27)14-15-3-7-18(8-4-15)26-22(28)19-11-12-20(24)31-19/h3-12H,2,13-14H2,1H3,(H,25,27)(H,26,28)
InChIKeyODEQAKNJQMBGAQ-UHFFFAOYSA-N
XLogP5.04
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 703718
5-bromo-N-[4-[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]phenyl]furan-2-carboxamide
CID 55991446
propyl 4-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]benzoate
CID 23938061
5-bromo-N-[4-[2-[2-(4-ethoxybenzoyl)hydrazinyl]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 46489816
5-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]furan-2-carboxamide
CID 46488304
[2-(4-ethylanilino)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883995
5-bromo-N-[4-[2-[[4-(dimethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 55791104
5-bromo-N-(4-heptoxyphenyl)furan-2-carboxamide
CID 4951508
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate (CID 55789898) is propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1.
What is the InChIKey of propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate?
The InChIKey is ODEQAKNJQMBGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O5/c1-2-13-30-23(29)16-5-9-17(10-6-16)25-21(27)14-15-3-7-18(8-4-15)26-22(28)19-11-12-20(24)31-19/h3-12H,2,13-14H2,1H3,(H,25,27)(H,26,28).
What are the key properties of propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate?
propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate has a molecular weight of 485.33 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]acetyl]amino]benzoate is sourced from PubChem (CID 55789898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).