ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate

C28H28FNO2 — CID 142337616

IUPACethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)(F)C(c1cccc(N=C(c2ccccc2)c2ccccc2)c1)C1CC1
InChIInChI=1S/C28H28FNO2/c1-3-32-27(31)28(2,29)25(20-17-18-20)23-15-10-16-24(19-23)30-26(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-16,19-20,25H,3,17-18H2,1-2H3
InChIKeyKKLOUVHIOKLBHO-UHFFFAOYSA-N
MW429.54 g/mol
LogP6.64
Rot. Bonds8

About ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate

ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate (PubChem CID 142337616) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
PubChem CID142337616
Molecular FormulaC28H28FNO2
Molecular Weight429.54 g/mol
Exact Mass429.21
IUPAC Nameethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)(F)C(c1cccc(N=C(c2ccccc2)c2ccccc2)c1)C1CC1
InChIInChI=1S/C28H28FNO2/c1-3-32-27(31)28(2,29)25(20-17-18-20)23-15-10-16-24(19-23)30-26(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-16,19-20,25H,3,17-18H2,1-2H3
InChIKeyKKLOUVHIOKLBHO-UHFFFAOYSA-N
XLogP6.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate
CID 44603970
Ethyl 2,2-difluoro-3-phenyl-3-phenyliminopropanoate
CID 177849746
Dimethyl 2-(4-fluorophenyl)-4-methyl-6-(4-methylphenyl)iminocyclohex-4-ene-1,3-dicarboxylate
CID 145925419
Propyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 20342411
Ethyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 54243496
Ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
CID 91455639
Ethyl 2-(4-fluorophenyl)imino-2-phenylacetate
CID 92011146
Methyl 4-(2,4-difluorophenyl)imino-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 123202304
Methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate
CID 134465852
methyl (3S)-3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
CID 134465863
Ethyl 3-(3-aminophenyl)-3-cyclopropyl-2-fluoro-2-methylpropanoate
CID 142337717
Methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
CID 146351178

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate (CID 142337616) is ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate is CCOC(=O)C(C)(F)C(c1cccc(N=C(c2ccccc2)c2ccccc2)c1)C1CC1.
What is the InChIKey of ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The InChIKey is KKLOUVHIOKLBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO2/c1-3-32-27(31)28(2,29)25(20-17-18-20)23-15-10-16-24(19-23)30-26(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-16,19-20,25H,3,17-18H2,1-2H3.
What are the key properties of ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?
ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate has a molecular weight of 429.54 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 142337616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).