(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate

C14H6ClF5O3 — CID 143457170

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIInChI=1S/C14H6ClF5O3/c1-22-7-3-2-5(4-6(7)15)14(21)23-13-11(19)9(17)8(16)10(18)12(13)20/h2-4H,1H3
InChIKeyYXFMRVYRHVMSQB-UHFFFAOYSA-N
MW352.64 g/mol
LogP4.26
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate

(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate (PubChem CID 143457170) has the molecular formula C14H6ClF5O3 and a molecular weight of 352.64 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
PubChem CID143457170
Molecular FormulaC14H6ClF5O3
Molecular Weight352.64 g/mol
Exact Mass351.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIInChI=1S/C14H6ClF5O3/c1-22-7-3-2-5(4-6(7)15)14(21)23-13-11(19)9(17)8(16)10(18)12(13)20/h2-4H,1H3
InChIKeyYXFMRVYRHVMSQB-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate
CID 143135030
(3-chloro-4-methoxyphenyl)-(2,3,4-trifluorophenyl)methanone
CID 79749846
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
(3-amino-2,6-difluorophenyl)-(3-chloro-4-methoxyphenyl)methanone
CID 79773205
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
(3-chloro-4-methoxyphenyl)-(5-fluoro-2-methylphenyl)methanone
CID 63048757

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate (CID 143457170) is (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate is COc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate?
The InChIKey is YXFMRVYRHVMSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF5O3/c1-22-7-3-2-5(4-6(7)15)14(21)23-13-11(19)9(17)8(16)10(18)12(13)20/h2-4H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate?
(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate has a molecular weight of 352.64 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate is sourced from PubChem (CID 143457170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).