ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate

C20H22ClF5O3 — CID 143135030

IUPACethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate
SMILESCC.CC.CC(C)Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIInChI=1S/C16H10ClF5O3.2C2H6/c1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyAZYVHHOZYBCVIW-UHFFFAOYSA-N
MW440.84 g/mol
LogP7.09
Rot. Bonds4

About ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate

ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate (PubChem CID 143135030) has the molecular formula C20H22ClF5O3 and a molecular weight of 440.84 g/mol. Its IUPAC name is ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Nameethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate
PubChem CID143135030
Molecular FormulaC20H22ClF5O3
Molecular Weight440.84 g/mol
Exact Mass440.12
IUPAC Nameethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate
SMILESCC.CC.CC(C)Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIInChI=1S/C16H10ClF5O3.2C2H6/c1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyAZYVHHOZYBCVIW-UHFFFAOYSA-N
XLogP7.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.84
LogP ≤ 57.09
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

(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
CID 143457170
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
3-chloro-4-fluorobenzoic acid;3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate;(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate;(2R)-1,1,1-trifluoropropan-2-ol
CID 160818825
3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
CID 71193897
(3-chloro-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82292335
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane
CID 143134888
methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate
CID 69333181
3-chloro-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide
CID 110762419
3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide
CID 143134875
(Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid
CID 144544881
3-chloro-N'-hydroxy-4-propan-2-yloxybenzenecarboximidamide
CID 59556565

Frequently Asked Questions

What is the IUPAC name of ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate?
The IUPAC name of ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate (CID 143135030) is ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate.
What is the SMILES notation for ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate?
The canonical SMILES for ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate is CC.CC.CC(C)Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl.
What is the InChIKey of ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate?
The InChIKey is AZYVHHOZYBCVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF5O3.2C2H6/c1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22;2*1-2/h3-6H,1-2H3;2*1-2H3.
What are the key properties of ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate?
ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate has a molecular weight of 440.84 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate is sourced from PubChem (CID 143135030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).