1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C42H54Cl2N4O4 — CID 59976434

IUPAC1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESC/C=C\C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)n1CCOCC
InChIInChI=1S/C42H54Cl2N4O4/c1-5-7-8-12-35-29-45-41(48(35)24-25-51-6-2)40(50)33-16-21-46(22-17-33)23-19-42(34-14-15-37(43)38(44)28-34)18-10-20-47(30-42)39(49)27-32-11-9-13-36(26-32)52-31(3)4/h5,7-9,11-15,26,28-29,31,33H,6,10,16-25,27,30H2,1-4H3/b7-5-,12-8-
InChIKeySVNCEHFHLKYWQH-IWAIYXLHSA-N
MW749.82 g/mol
LogP8.69
Rot. Bonds16

About 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 59976434) has the molecular formula C42H54Cl2N4O4 and a molecular weight of 749.82 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID59976434
Molecular FormulaC42H54Cl2N4O4
Molecular Weight749.82 g/mol
Exact Mass748.35
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESC/C=C\C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)n1CCOCC
InChIInChI=1S/C42H54Cl2N4O4/c1-5-7-8-12-35-29-45-41(48(35)24-25-51-6-2)40(50)33-16-21-46(22-17-33)23-19-42(34-14-15-37(43)38(44)28-34)18-10-20-47(30-42)39(49)27-32-11-9-13-36(26-32)52-31(3)4/h5,7-9,11-15,26,28-29,31,33H,6,10,16-25,27,30H2,1-4H3/b7-5-,12-8-
InChIKeySVNCEHFHLKYWQH-IWAIYXLHSA-N
XLogP8.69
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.82
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 59976434) is 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is C/C=C\C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)Cc4cccc(OC(C)C)c4)C3)CC2)n1CCOCC.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is SVNCEHFHLKYWQH-IWAIYXLHSA-N. The full InChI is InChI=1S/C42H54Cl2N4O4/c1-5-7-8-12-35-29-45-41(48(35)24-25-51-6-2)40(50)33-16-21-46(22-17-33)23-19-42(34-14-15-37(43)38(44)28-34)18-10-20-47(30-42)39(49)27-32-11-9-13-36(26-32)52-31(3)4/h5,7-9,11-15,26,28-29,31,33H,6,10,16-25,27,30H2,1-4H3/b7-5-,12-8-.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 749.82 g/mol, XLogP of 8.69, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 59976434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).