[1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate

C26H27NO5 — CID 118550634

IUPAC[1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(C(=O)N3CCC(OC(=O)C(=C)C)CC3)cc2)cc1
InChIInChI=1S/C26H27NO5/c1-17(2)25(29)31-22-11-9-20(10-12-22)19-5-7-21(8-6-19)24(28)27-15-13-23(14-16-27)32-26(30)18(3)4/h5-12,23H,1,3,13-16H2,2,4H3
InChIKeyLJCAPDVXSGTFIT-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.56
Rot. Bonds6

About [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate

[1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 118550634) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate
PubChem CID118550634
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name[1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(C(=O)N3CCC(OC(=O)C(=C)C)CC3)cc2)cc1
InChIInChI=1S/C26H27NO5/c1-17(2)25(29)31-22-11-9-20(10-12-22)19-5-7-21(8-6-19)24(28)27-15-13-23(14-16-27)32-26(30)18(3)4/h5-12,23H,1,3,13-16H2,2,4H3
InChIKeyLJCAPDVXSGTFIT-UHFFFAOYSA-N
XLogP4.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
CID 174502958
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate
CID 102208723
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
[4-(4-formyloxyphenyl)phenyl] 2-methylprop-2-enoate;2-methylprop-1-ene
CID 144966682
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 166377497
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
[4-[4-(2-methylprop-1-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 118907469

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate (CID 118550634) is [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(C(=O)N3CCC(OC(=O)C(=C)C)CC3)cc2)cc1.
What is the InChIKey of [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate?
The InChIKey is LJCAPDVXSGTFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-17(2)25(29)31-22-11-9-20(10-12-22)19-5-7-21(8-6-19)24(28)27-15-13-23(14-16-27)32-26(30)18(3)4/h5-12,23H,1,3,13-16H2,2,4H3.
What are the key properties of [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate?
[1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 433.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 118550634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).