methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate

C14H12BrNO4 — CID 106852729

IUPACmethyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccoc2Br)c1
InChIInChI=1S/C14H12BrNO4/c1-8-3-4-9(14(18)19-2)7-11(8)16-13(17)10-5-6-20-12(10)15/h3-7H,1-2H3,(H,16,17)
InChIKeyYYZAVPCHLPHFQY-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.39
Rot. Bonds3

About methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate

methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate (PubChem CID 106852729) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate
PubChem CID106852729
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Namemethyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccoc2Br)c1
InChIInChI=1S/C14H12BrNO4/c1-8-3-4-9(14(18)19-2)7-11(8)16-13(17)10-5-6-20-12(10)15/h3-7H,1-2H3,(H,16,17)
InChIKeyYYZAVPCHLPHFQY-UHFFFAOYSA-N
XLogP3.39
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-fluorobenzoate
CID 106852805
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-chlorobenzoate
CID 106852836
2-bromo-N-(5-cyano-2-methylphenyl)furan-3-carboxamide
CID 106852116
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094
methyl 4-methyl-3-[(2,3,4,5-tetrafluorobenzoyl)amino]benzoate
CID 7920475
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[(4-carbamoylbenzoyl)amino]-4-methylbenzoate
CID 30846823
methyl 4-methyl-3-[(2,4,6-trimethylbenzoyl)amino]benzoate
CID 9439805
2-bromo-N-(2,5-difluoro-4-methylphenyl)furan-3-carboxamide
CID 106854464
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
CID 8919868
methyl 3-[(3-methoxy-4-methylbenzoyl)amino]-4-methylbenzoate
CID 16604939
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-methylbenzoate
CID 967197

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate (CID 106852729) is methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccoc2Br)c1.
What is the InChIKey of methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate?
The InChIKey is YYZAVPCHLPHFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-8-3-4-9(14(18)19-2)7-11(8)16-13(17)10-5-6-20-12(10)15/h3-7H,1-2H3,(H,16,17).
What are the key properties of methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate?
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate has a molecular weight of 338.16 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate is sourced from PubChem (CID 106852729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).