7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal

C22H28ClNO3 — CID 162283392

IUPAC7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal
SMILESO=CCCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C22H28ClNO3/c23-19-9-6-8-18(16-19)17-21(26)13-12-20-10-7-11-22(27)24(20)14-4-2-1-3-5-15-25/h2,4,6,8-9,12-13,15-16,20-21,26H,1,3,5,7,10-11,14,17H2/t20-,21?/m1/s1
InChIKeyUHQXZMQZZQPUEW-VQCQRNETSA-N
MW389.92 g/mol
LogP4.11
Rot. Bonds10

About 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal

7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal (PubChem CID 162283392) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal.

Molecular Properties

Compound Name7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal
PubChem CID162283392
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal
SMILESO=CCCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C22H28ClNO3/c23-19-9-6-8-18(16-19)17-21(26)13-12-20-10-7-11-22(27)24(20)14-4-2-1-3-5-15-25/h2,4,6,8-9,12-13,15-16,20-21,26H,1,3,5,7,10-11,14,17H2/t20-,21?/m1/s1
InChIKeyUHQXZMQZZQPUEW-VQCQRNETSA-N
XLogP4.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
CID 162280973
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
(6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one
CID 11440740
7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid;methyl 7-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoate
CID 161376194
2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 90988917
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011385
2-[4-[2-[(E,3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011384
2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162281733
(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
CID 90949425

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal?
The IUPAC name of 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal (CID 162283392) is 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal.
What is the SMILES notation for 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal?
The canonical SMILES for 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal is O=CCCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1cccc(Cl)c1.
What is the InChIKey of 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal?
The InChIKey is UHQXZMQZZQPUEW-VQCQRNETSA-N. The full InChI is InChI=1S/C22H28ClNO3/c23-19-9-6-8-18(16-19)17-21(26)13-12-20-10-7-11-22(27)24(20)14-4-2-1-3-5-15-25/h2,4,6,8-9,12-13,15-16,20-21,26H,1,3,5,7,10-11,14,17H2/t20-,21?/m1/s1.
What are the key properties of 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal?
7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal has a molecular weight of 389.92 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal is sourced from PubChem (CID 162283392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).