ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate

C28H27ClN2O2 — CID 58080141

IUPACethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
SMILES[C-]#[N+]C(c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C28H27ClN2O2/c1-3-33-28(32)22-10-14-24(15-11-22)31-18-16-21(17-19-31)27(30-2)26-7-5-4-6-25(26)20-8-12-23(29)13-9-20/h4-15,21,27H,3,16-19H2,1H3
InChIKeyKDVNPHIYGIELRQ-UHFFFAOYSA-N
MW458.99 g/mol
LogP7.06
Rot. Bonds6

About ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate

ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate (PubChem CID 58080141) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
PubChem CID58080141
Molecular FormulaC28H27ClN2O2
Molecular Weight458.99 g/mol
Exact Mass458.18
IUPAC Nameethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
SMILES[C-]#[N+]C(c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C28H27ClN2O2/c1-3-33-28(32)22-10-14-24(15-11-22)31-18-16-21(17-19-31)27(30-2)26-7-5-4-6-25(26)20-8-12-23(29)13-9-20/h4-15,21,27H,3,16-19H2,1H3
InChIKeyKDVNPHIYGIELRQ-UHFFFAOYSA-N
XLogP7.06
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate (CID 58080141) is ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate is [C-]#[N+]C(c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate?
The InChIKey is KDVNPHIYGIELRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2/c1-3-33-28(32)22-10-14-24(15-11-22)31-18-16-21(17-19-31)27(30-2)26-7-5-4-6-25(26)20-8-12-23(29)13-9-20/h4-15,21,27H,3,16-19H2,1H3.
What are the key properties of ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate?
ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate has a molecular weight of 458.99 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 58080141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).