methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate

C18H18FN3O2 — CID 10639906

IUPACmethyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N=[N+]=[N-])c2cccc(F)c2)cc1
InChIInChI=1S/C18H18FN3O2/c1-24-17(23)7-2-4-13-8-10-14(11-9-13)18(21-22-20)15-5-3-6-16(19)12-15/h3,5-6,8-12,18H,2,4,7H2,1H3
InChIKeyKBFDKZXRIUUXFE-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.72
Rot. Bonds7

About methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate

methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate (PubChem CID 10639906) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate
PubChem CID10639906
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Namemethyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N=[N+]=[N-])c2cccc(F)c2)cc1
InChIInChI=1S/C18H18FN3O2/c1-24-17(23)7-2-4-13-8-10-14(11-9-13)18(21-22-20)15-5-3-6-16(19)12-15/h3,5-6,8-12,18H,2,4,7H2,1H3
InChIKeyKBFDKZXRIUUXFE-UHFFFAOYSA-N
XLogP4.72
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[azido-(4-fluorophenyl)methyl]phenyl]butanoate
CID 10592303
methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
CID 10733679
methyl 4-[4-(1-azidopropyl)phenyl]butanoate
CID 10635156
4-[4-[azido(phenyl)methyl]phenyl]butanoic acid
CID 10732631
methyl 4-[4-(1-azido-2-imidazol-1-ylethyl)phenyl]butanoate
CID 10591279
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-(3-fluorophenyl)-4-hydroxybutanoate
CID 60731823
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 3-[azido(phenyl)methyl]benzoate
CID 71093097
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate (CID 10639906) is methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(N=[N+]=[N-])c2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate?
The InChIKey is KBFDKZXRIUUXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-24-17(23)7-2-4-13-8-10-14(11-9-13)18(21-22-20)15-5-3-6-16(19)12-15/h3,5-6,8-12,18H,2,4,7H2,1H3.
What are the key properties of methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate?
methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate has a molecular weight of 327.36 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate is sourced from PubChem (CID 10639906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).