ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid

C29H32ClNO6S — CID 51355643

IUPACethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid
SMILESCCOC(=O)C1CCN(CCC(=O)/C=C/c2ccc(Cl)cc2)CC1.O=S(=O)(O)c1ccc2ccccc2c1
InChIInChI=1S/C19H24ClNO3.C10H8O3S/c1-2-24-19(23)16-9-12-21(13-10-16)14-11-18(22)8-5-15-3-6-17(20)7-4-15;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h3-8,16H,2,9-14H2,1H3;1-7H,(H,11,12,13)/b8-5+;
InChIKeyYJCIOZBYRAPQBC-HAAWTFQLSA-N
MW558.10 g/mol
LogP5.67
Rot. Bonds8

About ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid

ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid (PubChem CID 51355643) has the molecular formula C29H32ClNO6S and a molecular weight of 558.10 g/mol. Its IUPAC name is ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid.

Molecular Properties

Compound Nameethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid
PubChem CID51355643
Molecular FormulaC29H32ClNO6S
Molecular Weight558.10 g/mol
Exact Mass557.16
IUPAC Nameethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid
SMILESCCOC(=O)C1CCN(CCC(=O)/C=C/c2ccc(Cl)cc2)CC1.O=S(=O)(O)c1ccc2ccccc2c1
InChIInChI=1S/C19H24ClNO3.C10H8O3S/c1-2-24-19(23)16-9-12-21(13-10-16)14-11-18(22)8-5-15-3-6-17(20)7-4-15;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h3-8,16H,2,9-14H2,1H3;1-7H,(H,11,12,13)/b8-5+;
InChIKeyYJCIOZBYRAPQBC-HAAWTFQLSA-N
XLogP5.67
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

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ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
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CID 764602

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid?
The IUPAC name of ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid (CID 51355643) is ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid.
What is the SMILES notation for ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid?
The canonical SMILES for ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid is CCOC(=O)C1CCN(CCC(=O)/C=C/c2ccc(Cl)cc2)CC1.O=S(=O)(O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid?
The InChIKey is YJCIOZBYRAPQBC-HAAWTFQLSA-N. The full InChI is InChI=1S/C19H24ClNO3.C10H8O3S/c1-2-24-19(23)16-9-12-21(13-10-16)14-11-18(22)8-5-15-3-6-17(20)7-4-15;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h3-8,16H,2,9-14H2,1H3;1-7H,(H,11,12,13)/b8-5+;.
What are the key properties of ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid?
ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid has a molecular weight of 558.10 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate;naphthalene-2-sulfonic acid is sourced from PubChem (CID 51355643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).