(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one

C20H24ClN3O4 — CID 94571670

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N2CCC(c3nc(C)no3)CC2)cc1OC
InChIInChI=1S/C20H24ClN3O4/c1-4-27-19-16(21)11-14(12-17(19)26-3)5-6-18(25)24-9-7-15(8-10-24)20-22-13(2)23-28-20/h5-6,11-12,15H,4,7-10H2,1-3H3/b6-5+
InChIKeyREVXCGCKYYZNQE-AATRIKPKSA-N
MW405.88 g/mol
LogP3.86
Rot. Bonds6

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 94571670) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID94571670
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N2CCC(c3nc(C)no3)CC2)cc1OC
InChIInChI=1S/C20H24ClN3O4/c1-4-27-19-16(21)11-14(12-17(19)26-3)5-6-18(25)24-9-7-15(8-10-24)20-22-13(2)23-28-20/h5-6,11-12,15H,4,7-10H2,1-3H3/b6-5+
InChIKeyREVXCGCKYYZNQE-AATRIKPKSA-N
XLogP3.86
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 98806935
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75835351
(Z)-3-(2-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94570799
3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 55885835
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 86973903
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 76865457
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 55978664

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one (CID 94571670) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is CCOc1c(Cl)cc(/C=C/C(=O)N2CCC(c3nc(C)no3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is REVXCGCKYYZNQE-AATRIKPKSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-4-27-19-16(21)11-14(12-17(19)26-3)5-6-18(25)24-9-7-15(8-10-24)20-22-13(2)23-28-20/h5-6,11-12,15H,4,7-10H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 405.88 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 94571670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).