methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate

C20H13BrCl2N2O5 — CID 171985742

IUPACmethyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C20H13BrCl2N2O5/c1-29-20(28)12-4-2-10(18(26)25-15-9-11(22)3-5-13(15)23)8-14(12)24-19(27)16-6-7-17(21)30-16/h2-9H,1H3,(H,24,27)(H,25,26)
InChIKeyLAPFDZTZQDFYQQ-UHFFFAOYSA-N
MW512.14 g/mol
LogP5.64
Rot. Bonds5

About methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate

methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate (PubChem CID 171985742) has the molecular formula C20H13BrCl2N2O5 and a molecular weight of 512.14 g/mol. Its IUPAC name is methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate
PubChem CID171985742
Molecular FormulaC20H13BrCl2N2O5
Molecular Weight512.14 g/mol
Exact Mass509.94
IUPAC Namemethyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C20H13BrCl2N2O5/c1-29-20(28)12-4-2-10(18(26)25-15-9-11(22)3-5-13(15)23)8-14(12)24-19(27)16-6-7-17(21)30-16/h2-9H,1H3,(H,24,27)(H,25,26)
InChIKeyLAPFDZTZQDFYQQ-UHFFFAOYSA-N
XLogP5.64
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.14
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
CID 5341379
methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate
CID 4850828
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
methyl 2-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 728836
5-bromo-N-(4-chloro-2-iodophenyl)furan-2-carboxamide
CID 103766854
methyl 4-chloro-2-(furan-2-carbonylamino)benzoate
CID 60630180
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
methyl 2-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 108785394
4-bromo-N-(2,5-dichlorophenyl)benzamide
CID 763593
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
3-[(5-bromofuran-2-carbonyl)amino]-4-fluorobenzoic acid
CID 60748683
dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108872954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate (CID 171985742) is methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(Br)o1.
What is the InChIKey of methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate?
The InChIKey is LAPFDZTZQDFYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2N2O5/c1-29-20(28)12-4-2-10(18(26)25-15-9-11(22)3-5-13(15)23)8-14(12)24-19(27)16-6-7-17(21)30-16/h2-9H,1H3,(H,24,27)(H,25,26).
What are the key properties of methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate?
methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate has a molecular weight of 512.14 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate is sourced from PubChem (CID 171985742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).