[4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate

C20H14ClF2NO4 — CID 59845829

IUPAC[4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1Cc1ccc(C(=O)Nc2c(F)cccc2F)o1
InChIInChI=1S/C20H14ClF2NO4/c1-11(25)27-17-7-5-13(21)9-12(17)10-14-6-8-18(28-14)20(26)24-19-15(22)3-2-4-16(19)23/h2-9H,10H2,1H3,(H,24,26)
InChIKeyKGDGXWWJDQWKQP-UHFFFAOYSA-N
MW405.78 g/mol
LogP4.98
Rot. Bonds5

About [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate

[4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate (PubChem CID 59845829) has the molecular formula C20H14ClF2NO4 and a molecular weight of 405.78 g/mol. Its IUPAC name is [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate
PubChem CID59845829
Molecular FormulaC20H14ClF2NO4
Molecular Weight405.78 g/mol
Exact Mass405.06
IUPAC Name[4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1Cc1ccc(C(=O)Nc2c(F)cccc2F)o1
InChIInChI=1S/C20H14ClF2NO4/c1-11(25)27-17-7-5-13(21)9-12(17)10-14-6-8-18(28-14)20(26)24-19-15(22)3-2-4-16(19)23/h2-9H,10H2,1H3,(H,24,26)
InChIKeyKGDGXWWJDQWKQP-UHFFFAOYSA-N
XLogP4.98
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.78
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)furan-2-carboxamide;ethane
CID 143316142
5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)furan-2-carboxamide
CID 15605379
5-[(2-butoxy-5-chlorophenyl)methyl]-N-(2-fluorophenyl)furan-2-carboxamide
CID 71051932
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2-fluorophenyl)furan-2-carboxamide
CID 15605179
N-(2-bromophenyl)-5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-carboxamide
CID 71051921
N-tert-butyl-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 15605115
N-[4-(4-chlorophenoxy)phenyl]-5-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 21047813
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(naphthalen-1-ylmethyl)furan-2-carboxamide
CID 15605048
sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 23667798
sodium 5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 23667794
methyl 5-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 143316139

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate?
The IUPAC name of [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate (CID 59845829) is [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(Cl)cc1Cc1ccc(C(=O)Nc2c(F)cccc2F)o1.
What is the InChIKey of [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate?
The InChIKey is KGDGXWWJDQWKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2NO4/c1-11(25)27-17-7-5-13(21)9-12(17)10-14-6-8-18(28-14)20(26)24-19-15(22)3-2-4-16(19)23/h2-9H,10H2,1H3,(H,24,26).
What are the key properties of [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate?
[4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate has a molecular weight of 405.78 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate is sourced from PubChem (CID 59845829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).