methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate

C22H27FO4 — CID 139937384

IUPACmethyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate
SMILESCOC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)OC
InChIInChI=1S/C22H27FO4/c1-25-21(22(24)26-2)7-5-3-4-6-17-10-14-20(15-11-17)27-16-18-8-12-19(23)13-9-18/h8-15,21H,3-7,16H2,1-2H3
InChIKeyXDRMWPVDWASQBH-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.70
Rot. Bonds11

About methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate

methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate (PubChem CID 139937384) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate
PubChem CID139937384
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Namemethyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate
SMILESCOC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)OC
InChIInChI=1S/C22H27FO4/c1-25-21(22(24)26-2)7-5-3-4-6-17-10-14-20(15-11-17)27-16-18-8-12-19(23)13-9-18/h8-15,21H,3-7,16H2,1-2H3
InChIKeyXDRMWPVDWASQBH-UHFFFAOYSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate
CID 139937367
ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937361
2-chloro-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoic acid
CID 139937334
methyl 2-[4-[(4-fluorophenoxy)methyl]phenoxy]propanoate
CID 54068292
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyiminoheptanoate
CID 139937310
3-[4-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 91686884
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
4-[4-[(4-fluorophenyl)methoxy]phenyl]butane-1,2-diol
CID 82185811
2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]oxolan-2-one
CID 139937376
(2S)-2-amino-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]propanamide
CID 119317321

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate?
The IUPAC name of methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate (CID 139937384) is methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate.
What is the SMILES notation for methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate?
The canonical SMILES for methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate is COC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)OC.
What is the InChIKey of methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate?
The InChIKey is XDRMWPVDWASQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO4/c1-25-21(22(24)26-2)7-5-3-4-6-17-10-14-20(15-11-17)27-16-18-8-12-19(23)13-9-18/h8-15,21H,3-7,16H2,1-2H3.
What are the key properties of methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate?
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate has a molecular weight of 374.45 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate is sourced from PubChem (CID 139937384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).