methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate

C16H23NO5 — CID 135290047

IUPACmethyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)c(OC)c1OCCN(C)C
InChIInChI=1S/C16H23NO5/c1-17(2)10-11-22-15-12(7-9-14(18)20-4)6-8-13(19-3)16(15)21-5/h6-9H,10-11H2,1-5H3/b9-7+
InChIKeyKTOQVAPLZADVQL-VQHVLOKHSA-N
MW309.36 g/mol
LogP1.83
Rot. Bonds8

About methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate

methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate (PubChem CID 135290047) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
PubChem CID135290047
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)c(OC)c1OCCN(C)C
InChIInChI=1S/C16H23NO5/c1-17(2)10-11-22-15-12(7-9-14(18)20-4)6-8-13(19-3)16(15)21-5/h6-9H,10-11H2,1-5H3/b9-7+
InChIKeyKTOQVAPLZADVQL-VQHVLOKHSA-N
XLogP1.83
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid
CID 142409362
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride
CID 86654328
(E)-1-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 68745878
N-ethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3905301
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71454949
(E)-N-(3-methoxypropyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126388548
3-(2,5-dimethoxyphenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69215001
N-[4-(dimethylamino)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3794891
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate
CID 145178464

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate (CID 135290047) is methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OC)c(OC)c1OCCN(C)C.
What is the InChIKey of methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate?
The InChIKey is KTOQVAPLZADVQL-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H23NO5/c1-17(2)10-11-22-15-12(7-9-14(18)20-4)6-8-13(19-3)16(15)21-5/h6-9H,10-11H2,1-5H3/b9-7+.
What are the key properties of methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate?
methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate has a molecular weight of 309.36 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 135290047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).