methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate

C13H17NO4 — CID 139219579

IUPACmethyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate
SMILESCOC(=O)/C(=C/N(C)C)Oc1ccc(OC)cc1
InChIInChI=1S/C13H17NO4/c1-14(2)9-12(13(15)17-4)18-11-7-5-10(16-3)6-8-11/h5-9H,1-4H3/b12-9-
InChIKeyPNHWIGWNYSXIAM-XFXZXTDPSA-N
MW251.28 g/mol
LogP1.65
Rot. Bonds5

About methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate

methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate (PubChem CID 139219579) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate
PubChem CID139219579
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate
SMILESCOC(=O)/C(=C/N(C)C)Oc1ccc(OC)cc1
InChIInChI=1S/C13H17NO4/c1-14(2)9-12(13(15)17-4)18-11-7-5-10(16-3)6-8-11/h5-9H,1-4H3/b12-9-
InChIKeyPNHWIGWNYSXIAM-XFXZXTDPSA-N
XLogP1.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate (CID 139219579) is methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate is COC(=O)/C(=C/N(C)C)Oc1ccc(OC)cc1.
What is the InChIKey of methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate?
The InChIKey is PNHWIGWNYSXIAM-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(2)9-12(13(15)17-4)18-11-7-5-10(16-3)6-8-11/h5-9H,1-4H3/b12-9-.
What are the key properties of methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate?
methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(dimethylamino)-2-(4-methoxyphenoxy)prop-2-enoate is sourced from PubChem (CID 139219579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).