[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride

C18H20ClNO4 — CID 46190957

IUPAC[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
SMILESCOc1cc(/C=C/c2ccc(OC(=O)CN)cc2)cc(OC)c1.Cl
InChIInChI=1S/C18H19NO4.ClH/c1-21-16-9-14(10-17(11-16)22-2)4-3-13-5-7-15(8-6-13)23-18(20)12-19;/h3-11H,12,19H2,1-2H3;1H/b4-3+;
InChIKeyBVDLGJINLQWGOZ-BJILWQEISA-N
MW349.81 g/mol
LogP3.16
Rot. Bonds6

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride (PubChem CID 46190957) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
PubChem CID46190957
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
SMILESCOc1cc(/C=C/c2ccc(OC(=O)CN)cc2)cc(OC)c1.Cl
InChIInChI=1S/C18H19NO4.ClH/c1-21-16-9-14(10-17(11-16)22-2)4-3-13-5-7-15(8-6-13)23-18(20)12-19;/h3-11H,12,19H2,1-2H3;1H/b4-3+;
InChIKeyBVDLGJINLQWGOZ-BJILWQEISA-N
XLogP3.16
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
[4-[2-[3-methoxy-5-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxyphenyl]ethenyl]phenyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 123230166
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] methanesulfonate
CID 46190891
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate
CID 160550826

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride?
The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride (CID 46190957) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride.
What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride?
The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride is COc1cc(/C=C/c2ccc(OC(=O)CN)cc2)cc(OC)c1.Cl.
What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride?
The InChIKey is BVDLGJINLQWGOZ-BJILWQEISA-N. The full InChI is InChI=1S/C18H19NO4.ClH/c1-21-16-9-14(10-17(11-16)22-2)4-3-13-5-7-15(8-6-13)23-18(20)12-19;/h3-11H,12,19H2,1-2H3;1H/b4-3+;.
What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride?
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride has a molecular weight of 349.81 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride is sourced from PubChem (CID 46190957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).