(E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid

C21H25NO6 — CID 16637889

IUPAC(E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C(=C\c2ccc(OCC)c(OC)c2N)C(=O)O)ccc1OC
InChIInChI=1S/C21H25NO6/c1-5-27-17-10-8-14(19(22)20(17)26-4)11-15(21(23)24)13-7-9-16(25-3)18(12-13)28-6-2/h7-12H,5-6,22H2,1-4H3,(H,23,24)/b15-11+
InChIKeyPBGNSMOALDNEOH-RVDMUPIBSA-N
MW387.43 g/mol
LogP3.71
Rot. Bonds9

About (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid

(E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 16637889) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid
PubChem CID16637889
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(/C(=C\c2ccc(OCC)c(OC)c2N)C(=O)O)ccc1OC
InChIInChI=1S/C21H25NO6/c1-5-27-17-10-8-14(19(22)20(17)26-4)11-15(21(23)24)13-7-9-16(25-3)18(12-13)28-6-2/h7-12H,5-6,22H2,1-4H3,(H,23,24)/b15-11+
InChIKeyPBGNSMOALDNEOH-RVDMUPIBSA-N
XLogP3.71
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-ethoxy-3-methylphenyl)-3-(2-methoxyphenyl)prop-2-enoic acid
CID 83951220
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20984861
3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669
(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 20989568
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83951771
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
(Z)-3-(2-ethoxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83955905
(Z)-3-(2-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20988799
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
3-ethoxy-4-methoxybenzoate
CID 7020473
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid (CID 16637889) is (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid is CCOc1cc(/C(=C\c2ccc(OCC)c(OC)c2N)C(=O)O)ccc1OC.
What is the InChIKey of (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is PBGNSMOALDNEOH-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H25NO6/c1-5-27-17-10-8-14(19(22)20(17)26-4)11-15(21(23)24)13-7-9-16(25-3)18(12-13)28-6-2/h7-12H,5-6,22H2,1-4H3,(H,23,24)/b15-11+.
What are the key properties of (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 16637889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).