ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate

C18H13F2NO2 — CID 19983608

IUPACethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]C(C(=O)OCC)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H13F2NO2/c1-3-23-18(22)17(21-2)16(12-4-8-14(19)9-5-12)13-6-10-15(20)11-7-13/h4-11H,3H2,1H3
InChIKeyGLSJELAZNVMMAH-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.21
Rot. Bonds4

About ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate

ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate (PubChem CID 19983608) has the molecular formula C18H13F2NO2 and a molecular weight of 313.30 g/mol. Its IUPAC name is ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
PubChem CID19983608
Molecular FormulaC18H13F2NO2
Molecular Weight313.30 g/mol
Exact Mass313.09
IUPAC Nameethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]C(C(=O)OCC)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H13F2NO2/c1-3-23-18(22)17(21-2)16(12-4-8-14(19)9-5-12)13-6-10-15(20)11-7-13/h4-11H,3H2,1H3
InChIKeyGLSJELAZNVMMAH-UHFFFAOYSA-N
XLogP4.21
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate
CID 121000648
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
CID 58773938
2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile
CID 158545036
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
CID 88774031
ethyl (Z)-2-(4-fluorobenzoyl)-4-methylpent-2-enoate
CID 57329845
ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 142466779
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
(E)-1-[4-[(E)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54721457
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate
CID 87782683

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate?
The IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate (CID 19983608) is ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate is [C-]#[N+]C(C(=O)OCC)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate?
The InChIKey is GLSJELAZNVMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO2/c1-3-23-18(22)17(21-2)16(12-4-8-14(19)9-5-12)13-6-10-15(20)11-7-13/h4-11H,3H2,1H3.
What are the key properties of ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate?
ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate has a molecular weight of 313.30 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate is sourced from PubChem (CID 19983608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).