methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate

C20H16ClNO6 — CID 19448963

IUPACmethyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Cl)ccc3O)o2)cc1
InChIInChI=1S/C20H16ClNO6/c1-26-20(25)12-2-5-14(6-3-12)27-11-15-7-9-18(28-15)19(24)22-16-10-13(21)4-8-17(16)23/h2-10,23H,11H2,1H3,(H,22,24)
InChIKeyLMLUZVWLBUXUNB-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.26
Rot. Bonds6

About methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19448963) has the molecular formula C20H16ClNO6 and a molecular weight of 401.80 g/mol. Its IUPAC name is methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19448963
Molecular FormulaC20H16ClNO6
Molecular Weight401.80 g/mol
Exact Mass401.07
IUPAC Namemethyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Cl)ccc3O)o2)cc1
InChIInChI=1S/C20H16ClNO6/c1-26-20(25)12-2-5-14(6-3-12)27-11-15-7-9-18(28-15)19(24)22-16-10-13(21)4-8-17(16)23/h2-10,23H,11H2,1H3,(H,22,24)
InChIKeyLMLUZVWLBUXUNB-UHFFFAOYSA-N
XLogP4.26
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19413042
N-(5-chloro-2-methylphenyl)-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19415875
N-(5-chloro-2-hydroxyphenyl)-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19459751
N-(2,4-dichlorophenyl)-5-[(4-methylphenoxy)methyl]furan-2-carboxamide
CID 18830642
methyl 5-[[4-(4-chlorobenzoyl)phenoxy]methyl]furan-2-carboxylate
CID 7919225
N-(2-hydroxy-5-nitrophenyl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19451270
N-(5-chloro-2-hydroxyphenyl)-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19412834
methyl 4-[[5-[[2-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448946
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
5-[(4-acetylphenoxy)methyl]-N-(4-chloro-2-nitrophenyl)furan-2-carboxamide
CID 19455225
N-(5-chloro-2-hydroxyphenyl)-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 21048103
dimethyl 5-[[5-[(4-ethylphenoxy)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19415870

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate (CID 19448963) is methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Cl)ccc3O)o2)cc1.
What is the InChIKey of methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is LMLUZVWLBUXUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO6/c1-26-20(25)12-2-5-14(6-3-12)27-11-15-7-9-18(28-15)19(24)22-16-10-13(21)4-8-17(16)23/h2-10,23H,11H2,1H3,(H,22,24).
What are the key properties of methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 401.80 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19448963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).