ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

C26H32ClNO4 — CID 70701245

IUPACethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESC=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)OCC)CC2)cc1Cl
InChIInChI=1S/C26H32ClNO4/c1-3-17-32-24-11-10-21(19-23(24)27)20-28-15-12-26(13-16-28,25(29)30-4-2)14-18-31-22-8-6-5-7-9-22/h3,5-11,19H,1,4,12-18,20H2,2H3
InChIKeyGBMWGWSGHNQSFC-UHFFFAOYSA-N
MW458.00 g/mol
LogP5.52
Rot. Bonds11

About ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate (PubChem CID 70701245) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
PubChem CID70701245
Molecular FormulaC26H32ClNO4
Molecular Weight458.00 g/mol
Exact Mass457.20
IUPAC Nameethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESC=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)OCC)CC2)cc1Cl
InChIInChI=1S/C26H32ClNO4/c1-3-17-32-24-11-10-21(19-23(24)27)20-28-15-12-26(13-16-28,25(29)30-4-2)14-18-31-22-8-6-5-7-9-22/h3,5-11,19H,1,4,12-18,20H2,2H3
InChIKeyGBMWGWSGHNQSFC-UHFFFAOYSA-N
XLogP5.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 70701251
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42382034
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42120534
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015
ethyl 4-hydroxy-1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylate
CID 134109409
ethyl 1-(5-methylthiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 26410876
ethyl 4-[(4-chlorophenyl)methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25452013

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate (CID 70701245) is ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate is C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)OCC)CC2)cc1Cl.
What is the InChIKey of ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The InChIKey is GBMWGWSGHNQSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO4/c1-3-17-32-24-11-10-21(19-23(24)27)20-28-15-12-26(13-16-28,25(29)30-4-2)14-18-31-22-8-6-5-7-9-22/h3,5-11,19H,1,4,12-18,20H2,2H3.
What are the key properties of ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate?
ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate has a molecular weight of 458.00 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 70701245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).