(2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate

C22H14F6N2O4 — CID 87957096

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate
SMILESCOc1cc(CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1N(C(N)=O)c1ccccc1F
InChIInChI=1S/C22H14F6N2O4/c1-33-14-8-10(6-7-13(14)30(22(29)32)12-5-3-2-4-11(12)23)9-15(31)34-21-19(27)17(25)16(24)18(26)20(21)28/h2-8H,9H2,1H3,(H2,29,32)
InChIKeyNXSZCKBXOXQYJY-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.89
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate (PubChem CID 87957096) has the molecular formula C22H14F6N2O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate
PubChem CID87957096
Molecular FormulaC22H14F6N2O4
Molecular Weight484.35 g/mol
Exact Mass484.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate
SMILESCOc1cc(CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1N(C(N)=O)c1ccccc1F
InChIInChI=1S/C22H14F6N2O4/c1-33-14-8-10(6-7-13(14)30(22(29)32)12-5-3-2-4-11(12)23)9-15(31)34-21-19(27)17(25)16(24)18(26)20(21)28/h2-8H,9H2,1H3,(H2,29,32)
InChIKeyNXSZCKBXOXQYJY-UHFFFAOYSA-N
XLogP4.89
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-(2-fluorophenyl)acetate
CID 154723270
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2399525
1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)urea
CID 142737415
N-[(3,4-dimethoxyphenyl)methyl]-N'-[(2-fluorophenyl)methyl]propanediamide
CID 108946228
4-[(2-fluoro-N-methylanilino)methyl]-2,6-dimethoxyphenol
CID 82958062
N-(2-fluorophenyl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 41484310
(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
CID 26213000
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8666836
1-(2-fluorophenoxy)-1-(2-fluorophenyl)urea
CID 90718032
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
CID 157319709

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate (CID 87957096) is (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate is COc1cc(CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc1N(C(N)=O)c1ccccc1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate?
The InChIKey is NXSZCKBXOXQYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O4/c1-33-14-8-10(6-7-13(14)30(22(29)32)12-5-3-2-4-11(12)23)9-15(31)34-21-19(27)17(25)16(24)18(26)20(21)28/h2-8H,9H2,1H3,(H2,29,32).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate has a molecular weight of 484.35 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[4-(N-carbamoyl-2-fluoroanilino)-3-methoxyphenyl]acetate is sourced from PubChem (CID 87957096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).