7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide

C23H28ClNO4 — CID 66693067

IUPAC7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide
SMILESCNC(=O)CCCC=CC[C@H]1C(=O)CC=C1C=C[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C23H28ClNO4/c1-25-23(28)10-5-3-2-4-9-21-17(12-14-22(21)27)11-13-19(26)16-29-20-8-6-7-18(24)15-20/h2,4,6-8,11-13,15,19,21,26H,3,5,9-10,14,16H2,1H3,(H,25,28)/t19-,21-/m1/s1
InChIKeyWEXMMVHOTIKPLU-TZIWHRDSSA-N
MW417.93 g/mol
LogP4.01
Rot. Bonds11

About 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide

7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide (PubChem CID 66693067) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide.

Molecular Properties

Compound Name7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide
PubChem CID66693067
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide
SMILESCNC(=O)CCCC=CC[C@H]1C(=O)CC=C1C=C[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C23H28ClNO4/c1-25-23(28)10-5-3-2-4-9-21-17(12-14-22(21)27)11-13-19(26)16-29-20-8-6-7-18(24)15-20/h2,4,6-8,11-13,15,19,21,26H,3,5,9-10,14,16H2,1H3,(H,25,28)/t19-,21-/m1/s1
InChIKeyWEXMMVHOTIKPLU-TZIWHRDSSA-N
XLogP4.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide?
The IUPAC name of 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide (CID 66693067) is 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide.
What is the SMILES notation for 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide?
The canonical SMILES for 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide is CNC(=O)CCCC=CC[C@H]1C(=O)CC=C1C=C[C@@H](O)COc1cccc(Cl)c1.
What is the InChIKey of 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide?
The InChIKey is WEXMMVHOTIKPLU-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-25-23(28)10-5-3-2-4-9-21-17(12-14-22(21)27)11-13-19(26)16-29-20-8-6-7-18(24)15-20/h2,4,6-8,11-13,15,19,21,26H,3,5,9-10,14,16H2,1H3,(H,25,28)/t19-,21-/m1/s1.
What are the key properties of 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide?
7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide has a molecular weight of 417.93 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide is sourced from PubChem (CID 66693067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).