(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid

C18H26N2O4 — CID 39102581

IUPAC(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C18H26N2O4/c1-3-23-17-14-15(5-7-18(21)22)4-6-16(17)24-13-12-20-10-8-19(2)9-11-20/h4-7,14H,3,8-13H2,1-2H3,(H,21,22)/b7-5+
InChIKeyMAXIJCAWXRVEJC-FNORWQNLSA-N
MW334.42 g/mol
LogP1.81
Rot. Bonds8

About (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 39102581) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID39102581
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C18H26N2O4/c1-3-23-17-14-15(5-7-18(21)22)4-6-16(17)24-13-12-20-10-8-19(2)9-11-20/h4-7,14H,3,8-13H2,1-2H3,(H,21,22)/b7-5+
InChIKeyMAXIJCAWXRVEJC-FNORWQNLSA-N
XLogP1.81
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 67753060
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 39102581) is (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)ccc1OCCN1CCN(C)CC1.
What is the InChIKey of (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is MAXIJCAWXRVEJC-FNORWQNLSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-23-17-14-15(5-7-18(21)22)4-6-16(17)24-13-12-20-10-8-19(2)9-11-20/h4-7,14H,3,8-13H2,1-2H3,(H,21,22)/b7-5+.
What are the key properties of (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 39102581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).