3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate

C16H13ClFO4- — CID 8707056

IUPAC3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
SMILESCCOc1cc(C(=O)[O-])cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C16H14ClFO4/c1-2-21-14-8-11(16(19)20)7-12(17)15(14)22-9-10-5-3-4-6-13(10)18/h3-8H,2,9H2,1H3,(H,19,20)/p-1
InChIKeyXUDNIRRMDQVSOL-UHFFFAOYSA-M
MW323.73 g/mol
LogP2.82
Rot. Bonds6

About 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate

3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate (PubChem CID 8707056) has the molecular formula C16H13ClFO4- and a molecular weight of 323.73 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
PubChem CID8707056
Molecular FormulaC16H13ClFO4-
Molecular Weight323.73 g/mol
Exact Mass323.05
IUPAC Name3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
SMILESCCOc1cc(C(=O)[O-])cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C16H14ClFO4/c1-2-21-14-8-11(16(19)20)7-12(17)15(14)22-9-10-5-3-4-6-13(10)18/h3-8H,2,9H2,1H3,(H,19,20)/p-1
InChIKeyXUDNIRRMDQVSOL-UHFFFAOYSA-M
XLogP2.82
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4,5-diethoxybenzoate
CID 7326781
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 8706924
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707071
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 1261044
3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzamide
CID 91682781
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
CID 8707119
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91685967
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate?
The IUPAC name of 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate (CID 8707056) is 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate?
The canonical SMILES for 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate is CCOc1cc(C(=O)[O-])cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate?
The InChIKey is XUDNIRRMDQVSOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClFO4/c1-2-21-14-8-11(16(19)20)7-12(17)15(14)22-9-10-5-3-4-6-13(10)18/h3-8H,2,9H2,1H3,(H,19,20)/p-1.
What are the key properties of 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate?
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate has a molecular weight of 323.73 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 8707056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).