methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate

C16H23NO4 — CID 13040896

IUPACmethyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-9,12,14,17-18H,10-11H2,1-3H3/b9-6+
InChIKeyJWJTVAMSXKPSHS-RMKNXTFCSA-N
MW293.36 g/mol
LogP1.61
Rot. Bonds8

About methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate

methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate (PubChem CID 13040896) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate
PubChem CID13040896
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-9,12,14,17-18H,10-11H2,1-3H3/b9-6+
InChIKeyJWJTVAMSXKPSHS-RMKNXTFCSA-N
XLogP1.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate (CID 13040896) is methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCC(O)CNC(C)C)cc1.
What is the InChIKey of methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate?
The InChIKey is JWJTVAMSXKPSHS-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-9,12,14,17-18H,10-11H2,1-3H3/b9-6+.
What are the key properties of methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate has a molecular weight of 293.36 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 13040896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).