tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate

C18H15ClFNO2 — CID 176600748

IUPACtert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)OC(C)(C)C)ccc2Cl)cc1F
InChIInChI=1S/C18H15ClFNO2/c1-18(2,3)23-17(22)12-5-7-14(19)13(9-12)11-6-8-16(21-4)15(20)10-11/h5-10H,1-3H3
InChIKeyRXLPUNKXTLDCJX-UHFFFAOYSA-N
MW331.77 g/mol
LogP5.65
Rot. Bonds2

About tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate

tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate (PubChem CID 176600748) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate
PubChem CID176600748
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Nametert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)OC(C)(C)C)ccc2Cl)cc1F
InChIInChI=1S/C18H15ClFNO2/c1-18(2,3)23-17(22)12-5-7-14(19)13(9-12)11-6-8-16(21-4)15(20)10-11/h5-10H,1-3H3
InChIKeyRXLPUNKXTLDCJX-UHFFFAOYSA-N
XLogP5.65
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.77
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
tert-butyl 4-isocyanobenzoate
CID 91619162
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
1-[4-chloro-3-(3,4,5-trifluorophenyl)phenyl]ethanone
CID 172651113
tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate
CID 175890325
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate
CID 178183637
tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
CID 178183636
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
1-[4-chloro-3-(4-fluorophenyl)phenyl]ethanone
CID 82541260
tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate
CID 59377125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate?
The IUPAC name of tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate (CID 176600748) is tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate.
What is the SMILES notation for tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate?
The canonical SMILES for tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate is [C-]#[N+]c1ccc(-c2cc(C(=O)OC(C)(C)C)ccc2Cl)cc1F.
What is the InChIKey of tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate?
The InChIKey is RXLPUNKXTLDCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-18(2,3)23-17(22)12-5-7-14(19)13(9-12)11-6-8-16(21-4)15(20)10-11/h5-10H,1-3H3.
What are the key properties of tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate?
tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate has a molecular weight of 331.77 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-(3-fluoro-4-isocyanophenyl)benzoate is sourced from PubChem (CID 176600748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).