3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate

C22H20BrNO5 — CID 19171830

IUPAC3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C22H20BrNO5/c1-13(2)9-10-28-21(26)14-3-6-17(7-4-14)24-20(25)18-12-15-11-16(23)5-8-19(15)29-22(18)27/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)
InChIKeyFHUODQUXUGJWQD-UHFFFAOYSA-N
MW458.31 g/mol
LogP5.01
Rot. Bonds6

About 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate

3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate (PubChem CID 19171830) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
PubChem CID19171830
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Name3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C22H20BrNO5/c1-13(2)9-10-28-21(26)14-3-6-17(7-4-14)24-20(25)18-12-15-11-16(23)5-8-19(15)29-22(18)27/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)
InChIKeyFHUODQUXUGJWQD-UHFFFAOYSA-N
XLogP5.01
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
2-methylpropyl 4-[(5-bromo-1-benzofuran-2-carbonyl)amino]benzoate
CID 19225315
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
propyl 4-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoate
CID 19207105
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19133078
6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide
CID 121062024
3-methylbutyl 4-[(2-methylbenzoyl)amino]benzoate
CID 19165435
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
N-(4-acetylphenyl)-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350697
3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
CID 19168857
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate?
The IUPAC name of 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate (CID 19171830) is 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate is CC(C)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate?
The InChIKey is FHUODQUXUGJWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO5/c1-13(2)9-10-28-21(26)14-3-6-17(7-4-14)24-20(25)18-12-15-11-16(23)5-8-19(15)29-22(18)27/h3-8,11-13H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate?
3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate has a molecular weight of 458.31 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 19171830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).