(2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate

C15H7Cl2F3O4 — CID 91730376

IUPAC(2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=O)c1F
InChIInChI=1S/C15H7Cl2F3O4/c1-23-14-11(19)8(4-10(18)12(14)20)15(22)24-13-6(5-21)2-7(16)3-9(13)17/h2-5H,1H3
InChIKeyJUKZNTBHZNZYQM-UHFFFAOYSA-N
MW379.12 g/mol
LogP4.45
Rot. Bonds4

About (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate

(2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730376) has the molecular formula C15H7Cl2F3O4 and a molecular weight of 379.12 g/mol. Its IUPAC name is (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name(2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730376
Molecular FormulaC15H7Cl2F3O4
Molecular Weight379.12 g/mol
Exact Mass377.97
IUPAC Name(2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=O)c1F
InChIInChI=1S/C15H7Cl2F3O4/c1-23-14-11(19)8(4-10(18)12(14)20)15(22)24-13-6(5-21)2-7(16)3-9(13)17/h2-5H,1H3
InChIKeyJUKZNTBHZNZYQM-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.12
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
5-chloro-3-fluoro-2,4-dimethoxybenzaldehyde
CID 84684172
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730444
5-chloro-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84778086
(2,4-dichloro-6-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6231829
(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
CID 4924587
3,5-dichloro-2-methoxy-N-methylbenzamide
CID 116827624
methane;1,2,3,4,5-pentafluoro-6-methoxybenzene;1,3,5-trichloro-2-methoxybenzene
CID 157172540
(2,4-dichloro-6-formylphenyl) cyclopentanecarboxylate
CID 91694976
4-hydroxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 87347665
triphenylstannyl 2,4,5-trifluoro-3-methoxybenzoate
CID 71425248

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate (CID 91730376) is (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=O)c1F.
What is the InChIKey of (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is JUKZNTBHZNZYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F3O4/c1-23-14-11(19)8(4-10(18)12(14)20)15(22)24-13-6(5-21)2-7(16)3-9(13)17/h2-5H,1H3.
What are the key properties of (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate?
(2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 379.12 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-formylphenyl) 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).