butyl 4-[(4-fluorophenyl)methoxy]benzoate

C18H19FO3 — CID 13176542

IUPACbutyl 4-[(4-fluorophenyl)methoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FO3/c1-2-3-12-21-18(20)15-6-10-17(11-7-15)22-13-14-4-8-16(19)9-5-14/h4-11H,2-3,12-13H2,1H3
InChIKeyXMGNRAVNPKZSHF-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.36
Rot. Bonds7

About butyl 4-[(4-fluorophenyl)methoxy]benzoate

butyl 4-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 13176542) has the molecular formula C18H19FO3 and a molecular weight of 302.35 g/mol. Its IUPAC name is butyl 4-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-fluorophenyl)methoxy]benzoate
PubChem CID13176542
Molecular FormulaC18H19FO3
Molecular Weight302.35 g/mol
Exact Mass302.13
IUPAC Namebutyl 4-[(4-fluorophenyl)methoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FO3/c1-2-3-12-21-18(20)15-6-10-17(11-7-15)22-13-14-4-8-16(19)9-5-14/h4-11H,2-3,12-13H2,1H3
InChIKeyXMGNRAVNPKZSHF-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate
CID 7984412
propyl 4-butoxybenzoate
CID 43389566
propyl 4-[(4-formylphenoxy)methyl]benzoate
CID 23411167
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-(hydroxymethyl)benzoate
CID 54464600
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of butyl 4-[(4-fluorophenyl)methoxy]benzoate (CID 13176542) is butyl 4-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for butyl 4-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for butyl 4-[(4-fluorophenyl)methoxy]benzoate is CCCCOC(=O)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of butyl 4-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is XMGNRAVNPKZSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3/c1-2-3-12-21-18(20)15-6-10-17(11-7-15)22-13-14-4-8-16(19)9-5-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of butyl 4-[(4-fluorophenyl)methoxy]benzoate?
butyl 4-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 302.35 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 13176542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).