(3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate

C21H23FO4 — CID 130191472

IUPAC(3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate
SMILESCCCC1(COc2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)COC1
InChIInChI=1S/C21H23FO4/c1-3-10-21(12-24-13-21)14-25-17-8-5-16(6-9-17)20(23)26-18-7-4-15(2)19(22)11-18/h4-9,11H,3,10,12-14H2,1-2H3
InChIKeyHNFPWTLZCQIQCD-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.55
Rot. Bonds7

About (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate

(3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate (PubChem CID 130191472) has the molecular formula C21H23FO4 and a molecular weight of 358.41 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate
PubChem CID130191472
Molecular FormulaC21H23FO4
Molecular Weight358.41 g/mol
Exact Mass358.16
IUPAC Name(3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate
SMILESCCCC1(COc2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)COC1
InChIInChI=1S/C21H23FO4/c1-3-10-21(12-24-13-21)14-25-17-8-5-16(6-9-17)20(23)26-18-7-4-15(2)19(22)11-18/h4-9,11H,3,10,12-14H2,1-2H3
InChIKeyHNFPWTLZCQIQCD-UHFFFAOYSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid
CID 59702732
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
[6-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl] 6-[(3-methyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 89177624
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 20607881

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate?
The IUPAC name of (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate (CID 130191472) is (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate.
What is the SMILES notation for (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate?
The canonical SMILES for (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate is CCCC1(COc2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)COC1.
What is the InChIKey of (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate?
The InChIKey is HNFPWTLZCQIQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO4/c1-3-10-21(12-24-13-21)14-25-17-8-5-16(6-9-17)20(23)26-18-7-4-15(2)19(22)11-18/h4-9,11H,3,10,12-14H2,1-2H3.
What are the key properties of (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate?
(3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate has a molecular weight of 358.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl) 4-[(3-propyloxetan-3-yl)methoxy]benzoate is sourced from PubChem (CID 130191472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).