(2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate

C17H12F5NO4 — CID 178150447

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate
SMILESCCNC(=O)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)cc1O
InChIInChI=1S/C17H12F5NO4/c1-3-23-16(25)8-5-7(6(2)4-9(8)24)17(26)27-15-13(21)11(19)10(18)12(20)14(15)22/h4-5,24H,3H2,1-2H3,(H,23,25)
InChIKeyAPHQODKQFGQSGB-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.37
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate

(2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate (PubChem CID 178150447) has the molecular formula C17H12F5NO4 and a molecular weight of 389.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate
PubChem CID178150447
Molecular FormulaC17H12F5NO4
Molecular Weight389.28 g/mol
Exact Mass389.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate
SMILESCCNC(=O)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)cc1O
InChIInChI=1S/C17H12F5NO4/c1-3-23-16(25)8-5-7(6(2)4-9(8)24)17(26)27-15-13(21)11(19)10(18)12(20)14(15)22/h4-5,24H,3H2,1-2H3,(H,23,25)
InChIKeyAPHQODKQFGQSGB-UHFFFAOYSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.37
H-Bond Donors ≤ 52
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

N-ethyl-4-fluoro-3-hydroxybenzamide
CID 130057561
N-ethyl-5-fluoro-2-hydroxybenzamide
CID 79531934
methyl 4-hydroxy-2-methyl-5-propanoylbenzoate
CID 13315616
N-ethyl-3-hydroxy-4-methoxybenzamide
CID 79600193
(2,3,4,5,6-pentafluorophenyl) 4-[(2R,3Z,5Z)-3-amino-6-methyl-1-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octa-3,5-dien-2-yl]oxy-5-(ethylcarbamoyl)-2-methylbenzoate
CID 178150731
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
4-amino-N-ethyl-3-(2-fluoro-3-methylphenoxy)benzamide
CID 107655446
methyl 4-(butylcarbamoyl)-2-hydroxybenzoate
CID 166398992
N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108542898

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate (CID 178150447) is (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate is CCNC(=O)c1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)cc1O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate?
The InChIKey is APHQODKQFGQSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NO4/c1-3-23-16(25)8-5-7(6(2)4-9(8)24)17(26)27-15-13(21)11(19)10(18)12(20)14(15)22/h4-5,24H,3H2,1-2H3,(H,23,25).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate?
(2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate has a molecular weight of 389.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-(ethylcarbamoyl)-4-hydroxy-2-methylbenzoate is sourced from PubChem (CID 178150447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).