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

C21H24ClNO3 — CID 20556100

IUPACmethyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO3/c1-15(23-14-20(24)18-4-3-5-19(22)13-18)12-17-8-6-16(7-9-17)10-11-21(25)26-2/h3-11,13,15,20,23-24H,12,14H2,1-2H3/b11-10+
InChIKeyBZMKPFUJLLMWKQ-ZHACJKMWSA-N
MW373.88 g/mol
LogP3.78
Rot. Bonds8

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

methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate (PubChem CID 20556100) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate
PubChem CID20556100
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Namemethyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO3/c1-15(23-14-20(24)18-4-3-5-19(22)13-18)12-17-8-6-16(7-9-17)10-11-21(25)26-2/h3-11,13,15,20,23-24H,12,14H2,1-2H3/b11-10+
InChIKeyBZMKPFUJLLMWKQ-ZHACJKMWSA-N
XLogP3.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.78
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-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate (CID 20556100) is methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate?
The InChIKey is BZMKPFUJLLMWKQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-15(23-14-20(24)18-4-3-5-19(22)13-18)12-17-8-6-16(7-9-17)10-11-21(25)26-2/h3-11,13,15,20,23-24H,12,14H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate has a molecular weight of 373.88 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enoate is sourced from PubChem (CID 20556100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).