(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one

C23H24N2O4 — CID 51231314

IUPAC(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc(OC)c1
InChIInChI=1S/C23H24N2O4/c1-27-18-13-16(14-19(15-18)28-2)7-8-22(26)25-11-9-17(10-12-25)23-24-20-5-3-4-6-21(20)29-23/h3-8,13-15,17H,9-12H2,1-2H3/b8-7+
InChIKeyYJZVAYRVIJWJEV-BQYQJAHWSA-N
MW392.46 g/mol
LogP4.26
Rot. Bonds5

About (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 51231314) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID51231314
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc(OC)c1
InChIInChI=1S/C23H24N2O4/c1-27-18-13-16(14-19(15-18)28-2)7-8-22(26)25-11-9-17(10-12-25)23-24-20-5-3-4-6-21(20)29-23/h3-8,13-15,17H,9-12H2,1-2H3/b8-7+
InChIKeyYJZVAYRVIJWJEV-BQYQJAHWSA-N
XLogP4.26
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 55330464
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 51144922
3-(1,3-benzoxazol-2-yl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 75131700
(E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 160530295
(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 97433134
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 24545076
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55330104
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 21008002
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 21008017
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzoxazole
CID 21008046
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one (CID 51231314) is (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc(OC)c1.
What is the InChIKey of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YJZVAYRVIJWJEV-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-27-18-13-16(14-19(15-18)28-2)7-8-22(26)25-11-9-17(10-12-25)23-24-20-5-3-4-6-21(20)29-23/h3-8,13-15,17H,9-12H2,1-2H3/b8-7+.
What are the key properties of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 392.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 51231314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).