3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

C16H23NO4 — CID 20984119

IUPAC3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCCN(CC)CCOc1cc(C=CC(=O)O)ccc1OC
InChIInChI=1S/C16H23NO4/c1-4-17(5-2)10-11-21-15-12-13(7-9-16(18)19)6-8-14(15)20-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyVRBKBFUPPFMPJE-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.51
Rot. Bonds9

About 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 20984119) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID20984119
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCCN(CC)CCOc1cc(C=CC(=O)O)ccc1OC
InChIInChI=1S/C16H23NO4/c1-4-17(5-2)10-11-21-15-12-13(7-9-16(18)19)6-8-14(15)20-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyVRBKBFUPPFMPJE-UHFFFAOYSA-N
XLogP2.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763545
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77062949
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (CID 20984119) is 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is CCN(CC)CCOc1cc(C=CC(=O)O)ccc1OC.
What is the InChIKey of 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is VRBKBFUPPFMPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-17(5-2)10-11-21-15-12-13(7-9-16(18)19)6-8-14(15)20-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20984119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).