2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone

C38H40N2O4 — CID 140911892

IUPAC2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(OCc2ccccc2)c(-c2ccccc2OCC(=O)N2CCC(CCc3cccc(OC(C)C)c3)CC2)c1
InChIInChI=1S/C38H40N2O4/c1-28(2)44-33-13-9-12-30(24-33)17-16-29-20-22-40(23-21-29)38(41)27-43-36-15-8-7-14-34(36)35-25-32(39-3)18-19-37(35)42-26-31-10-5-4-6-11-31/h4-15,18-19,24-25,28-29H,16-17,20-23,26-27H2,1-2H3
InChIKeyXCFONYFEKSAHEG-UHFFFAOYSA-N
MW588.75 g/mol
LogP8.52
Rot. Bonds12

About 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone

2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone (PubChem CID 140911892) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone
PubChem CID140911892
Molecular FormulaC38H40N2O4
Molecular Weight588.75 g/mol
Exact Mass588.30
IUPAC Name2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(OCc2ccccc2)c(-c2ccccc2OCC(=O)N2CCC(CCc3cccc(OC(C)C)c3)CC2)c1
InChIInChI=1S/C38H40N2O4/c1-28(2)44-33-13-9-12-30(24-33)17-16-29-20-22-40(23-21-29)38(41)27-43-36-15-8-7-14-34(36)35-25-32(39-3)18-19-37(35)42-26-31-10-5-4-6-11-31/h4-15,18-19,24-25,28-29H,16-17,20-23,26-27H2,1-2H3
InChIKeyXCFONYFEKSAHEG-UHFFFAOYSA-N
XLogP8.52
TPSA52.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile
CID 140911857
1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911765
3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 146199254
1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911747
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670
1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911761
4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
CID 140911738
2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
CID 140911733
2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 146199233
1-[2-(2-phenylmethoxyphenoxy)acetyl]piperidine-4-carboxamide
CID 119125469
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-[3-(trifluoromethoxy)phenyl]phenoxy]ethanone
CID 140911687
2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
CID 159273400

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone (CID 140911892) is 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone is [C-]#[N+]c1ccc(OCc2ccccc2)c(-c2ccccc2OCC(=O)N2CCC(CCc3cccc(OC(C)C)c3)CC2)c1.
What is the InChIKey of 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is XCFONYFEKSAHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O4/c1-28(2)44-33-13-9-12-30(24-33)17-16-29-20-22-40(23-21-29)38(41)27-43-36-15-8-7-14-34(36)35-25-32(39-3)18-19-37(35)42-26-31-10-5-4-6-11-31/h4-15,18-19,24-25,28-29H,16-17,20-23,26-27H2,1-2H3.
What are the key properties of 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone?
2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 588.75 g/mol, XLogP of 8.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 140911892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).