methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate

C19H24ClNO5 — CID 47004983

IUPACmethyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOc1cc(/C=C/C(=O)N2CCC(C(=O)OC)CC2)cc(Cl)c1OC
InChIInChI=1S/C19H24ClNO5/c1-4-26-16-12-13(11-15(20)18(16)24-2)5-6-17(22)21-9-7-14(8-10-21)19(23)25-3/h5-6,11-12,14H,4,7-10H2,1-3H3/b6-5+
InChIKeyQCPQRJXZBYOCCV-AATRIKPKSA-N
MW381.86 g/mol
LogP3.17
Rot. Bonds6

About methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate

methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 47004983) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID47004983
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Namemethyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOc1cc(/C=C/C(=O)N2CCC(C(=O)OC)CC2)cc(Cl)c1OC
InChIInChI=1S/C19H24ClNO5/c1-4-26-16-12-13(11-15(20)18(16)24-2)5-6-17(22)21-9-7-14(8-10-21)19(23)25-3/h5-6,11-12,14H,4,7-10H2,1-3H3/b6-5+
InChIKeyQCPQRJXZBYOCCV-AATRIKPKSA-N
XLogP3.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.17
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

methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55676350
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56532896
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8972042
3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 55978664
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688424

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate (CID 47004983) is methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate is CCOc1cc(/C=C/C(=O)N2CCC(C(=O)OC)CC2)cc(Cl)c1OC.
What is the InChIKey of methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is QCPQRJXZBYOCCV-AATRIKPKSA-N. The full InChI is InChI=1S/C19H24ClNO5/c1-4-26-16-12-13(11-15(20)18(16)24-2)5-6-17(22)21-9-7-14(8-10-21)19(23)25-3/h5-6,11-12,14H,4,7-10H2,1-3H3/b6-5+.
What are the key properties of methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 47004983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).