methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate

C22H26ClNO3 — CID 44522672

IUPACmethyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CCC(C)NCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H26ClNO3/c1-16(24-15-21(25)19-4-3-5-20(23)14-19)6-7-17-8-10-18(11-9-17)12-13-22(26)27-2/h3-5,8-14,16,21,24-25H,6-7,15H2,1-2H3/b13-12+
InChIKeyHUEVKZQZMJKGGM-OUKQBFOZSA-N
MW387.91 g/mol
LogP4.17
Rot. Bonds9

About methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate (PubChem CID 44522672) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate
PubChem CID44522672
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Namemethyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CCC(C)NCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H26ClNO3/c1-16(24-15-21(25)19-4-3-5-20(23)14-19)6-7-17-8-10-18(11-9-17)12-13-22(26)27-2/h3-5,8-14,16,21,24-25H,6-7,15H2,1-2H3/b13-12+
InChIKeyHUEVKZQZMJKGGM-OUKQBFOZSA-N
XLogP4.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate (CID 44522672) is methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CCC(C)NCC(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate?
The InChIKey is HUEVKZQZMJKGGM-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-16(24-15-21(25)19-4-3-5-20(23)14-19)6-7-17-8-10-18(11-9-17)12-13-22(26)27-2/h3-5,8-14,16,21,24-25H,6-7,15H2,1-2H3/b13-12+.
What are the key properties of methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate has a molecular weight of 387.91 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]phenyl]prop-2-enoate is sourced from PubChem (CID 44522672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).