(Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid

C21H25NO5 — CID 22682522

IUPAC(Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2cccc(OCCN(C)C)c2)C(=O)O)cc1OC
InChIInChI=1S/C21H25NO5/c1-22(2)10-11-27-17-7-5-6-15(12-17)13-18(21(23)24)16-8-9-19(25-3)20(14-16)26-4/h5-9,12-14H,10-11H2,1-4H3,(H,23,24)/b18-13-
InChIKeyADCDKWMMUVBTHO-AQTBWJFISA-N
MW371.43 g/mol
LogP3.27
Rot. Bonds9

About (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid

(Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22682522) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22682522
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2cccc(OCCN(C)C)c2)C(=O)O)cc1OC
InChIInChI=1S/C21H25NO5/c1-22(2)10-11-27-17-7-5-6-15(12-17)13-18(21(23)24)16-8-9-19(25-3)20(14-16)26-4/h5-9,12-14H,10-11H2,1-4H3,(H,23,24)/b18-13-
InChIKeyADCDKWMMUVBTHO-AQTBWJFISA-N
XLogP3.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20984254
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
(Z)-2-(3,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enoic acid
CID 83954778
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71454949
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001
(Z)-3-(3-ethoxyphenyl)-2-(2-methoxy-5-methylphenyl)prop-2-enoic acid
CID 83954820
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955993

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid (CID 22682522) is (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid is COc1ccc(/C(=C/c2cccc(OCCN(C)C)c2)C(=O)O)cc1OC.
What is the InChIKey of (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ADCDKWMMUVBTHO-AQTBWJFISA-N. The full InChI is InChI=1S/C21H25NO5/c1-22(2)10-11-27-17-7-5-6-15(12-17)13-18(21(23)24)16-8-9-19(25-3)20(14-16)26-4/h5-9,12-14H,10-11H2,1-4H3,(H,23,24)/b18-13-.
What are the key properties of (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
(Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22682522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).