(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate

C21H17BrClNO5 — CID 30398870

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C21H17BrClNO5/c22-15-5-8-17-14(10-20(26)29-18(17)11-15)12-28-19(25)2-1-9-24-21(27)13-3-6-16(23)7-4-13/h3-8,10-11H,1-2,9,12H2,(H,24,27)
InChIKeyKZTXDJPHXYJBAN-UHFFFAOYSA-N
MW478.73 g/mol
LogP4.46
Rot. Bonds7

About (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate

(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 30398870) has the molecular formula C21H17BrClNO5 and a molecular weight of 478.73 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID30398870
Molecular FormulaC21H17BrClNO5
Molecular Weight478.73 g/mol
Exact Mass477.00
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C21H17BrClNO5/c22-15-5-8-17-14(10-20(26)29-18(17)11-15)12-28-19(25)2-1-9-24-21(27)13-3-6-16(23)7-4-13/h3-8,10-11H,1-2,9,12H2,(H,24,27)
InChIKeyKZTXDJPHXYJBAN-UHFFFAOYSA-N
XLogP4.46
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 30051564
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
CID 30425853
(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2536826
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563990
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58989116
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 7951138
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788122

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate (CID 30398870) is (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate is O=C(CCCNC(=O)c1ccc(Cl)cc1)OCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is KZTXDJPHXYJBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO5/c22-15-5-8-17-14(10-20(26)29-18(17)11-15)12-28-19(25)2-1-9-24-21(27)13-3-6-16(23)7-4-13/h3-8,10-11H,1-2,9,12H2,(H,24,27).
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate?
(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 478.73 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 30398870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).