methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate

C15H10FNO3 — CID 169355226

IUPACmethyl 2-fluoro-4-(4-isocyanatophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N=C=O)cc2)cc1F
InChIInChI=1S/C15H10FNO3/c1-20-15(19)13-7-4-11(8-14(13)16)10-2-5-12(6-3-10)17-9-18/h2-8H,1H3
InChIKeyWXGKZXWRUUZQHD-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.25
Rot. Bonds3

About methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate

methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate (PubChem CID 169355226) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(4-isocyanatophenyl)benzoate
PubChem CID169355226
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Namemethyl 2-fluoro-4-(4-isocyanatophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N=C=O)cc2)cc1F
InChIInChI=1S/C15H10FNO3/c1-20-15(19)13-7-4-11(8-14(13)16)10-2-5-12(6-3-10)17-9-18/h2-8H,1H3
InChIKeyWXGKZXWRUUZQHD-UHFFFAOYSA-N
XLogP3.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
CID 169353563
methyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168605167
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 2-fluoro-4-(3-hydroxyphenyl)benzoate
CID 53218667
methyl 2-fluoro-4-(3-fluoro-5-hydroxyphenyl)benzoate
CID 53219657
methyl 4-(2,5-difluorophenyl)-2-fluorobenzoate
CID 75488422
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
2-fluoro-4-isocyanatobenzoic acid
CID 169352074
methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168604281
methyl 2-(4-isocyanatophenyl)quinoline-4-carboxylate
CID 169352943
methyl 2-fluoro-4-(5-methoxy-3-pyridinyl)benzoate
CID 70699864
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate (CID 169355226) is methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate is COC(=O)c1ccc(-c2ccc(N=C=O)cc2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate?
The InChIKey is WXGKZXWRUUZQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c1-20-15(19)13-7-4-11(8-14(13)16)10-2-5-12(6-3-10)17-9-18/h2-8H,1H3.
What are the key properties of methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate?
methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate has a molecular weight of 271.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate is sourced from PubChem (CID 169355226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).