ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate

C28H33ClN2O4 — CID 142252239

IUPACethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
SMILESC=C(/C=C/C(=O)OCC)c1cc(Cl)ccc1C(c1ncccc1C)C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C28H33ClN2O4/c1-5-34-25(32)12-9-19(3)24-18-22(29)10-11-23(24)26(27-20(4)8-7-15-30-27)21-13-16-31(17-14-21)28(33)35-6-2/h7-12,15,18,21,26H,3,5-6,13-14,16-17H2,1-2,4H3/b12-9+
InChIKeyVAESTLSOHUDUHK-FMIVXFBMSA-N
MW497.04 g/mol
LogP6.18
Rot. Bonds8

About ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate

ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate (PubChem CID 142252239) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
PubChem CID142252239
Molecular FormulaC28H33ClN2O4
Molecular Weight497.04 g/mol
Exact Mass496.21
IUPAC Nameethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
SMILESC=C(/C=C/C(=O)OCC)c1cc(Cl)ccc1C(c1ncccc1C)C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C28H33ClN2O4/c1-5-34-25(32)12-9-19(3)24-18-22(29)10-11-23(24)26(27-20(4)8-7-15-30-27)21-13-16-31(17-14-21)28(33)35-6-2/h7-12,15,18,21,26H,3,5-6,13-14,16-17H2,1-2,4H3/b12-9+
InChIKeyVAESTLSOHUDUHK-FMIVXFBMSA-N
XLogP6.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

CID 89157201
CID 89157201
ethyl 4-(5-chloro-1H-indol-2-yl)piperidine-1-carboxylate
CID 84582484
2-[(4-chloro-2-prop-1-en-2-ylphenyl)-(1-methylsulfonylpiperidin-4-yl)methyl]pyridine
CID 142252080
ethyl 4-(6-chloro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 59360883
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;ethyl formate
CID 174750636
ethyl 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692204
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
tert-butyl 4-[3-(2,4-dimethylphenyl)-3-(3-methyl-2-pyridinyl)propyl]piperidine-1-carboxylate;methane
CID 142119286
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
ethyl 4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 21050440
ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate
CID 54918547
ethyl 4-[[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 155518790

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate (CID 142252239) is ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate is C=C(/C=C/C(=O)OCC)c1cc(Cl)ccc1C(c1ncccc1C)C1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate?
The InChIKey is VAESTLSOHUDUHK-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H33ClN2O4/c1-5-34-25(32)12-9-19(3)24-18-22(29)10-11-23(24)26(27-20(4)8-7-15-30-27)21-13-16-31(17-14-21)28(33)35-6-2/h7-12,15,18,21,26H,3,5-6,13-14,16-17H2,1-2,4H3/b12-9+.
What are the key properties of ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate?
ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate has a molecular weight of 497.04 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142252239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).