(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate

C19H29NO4 — CID 39102490

IUPAC(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
SMILESCCC[NH+](CCC)CCOc1ccc(/C=C/C(=O)[O-])cc1OCC
InChIInChI=1S/C19H29NO4/c1-4-11-20(12-5-2)13-14-24-17-9-7-16(8-10-19(21)22)15-18(17)23-6-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22)/b10-8+
InChIKeyRFXVUPCKVUCRQQ-CSKARUKUSA-N
MW335.44 g/mol
LogP0.93
Rot. Bonds12

About (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate

(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate (PubChem CID 39102490) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
PubChem CID39102490
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
SMILESCCC[NH+](CCC)CCOc1ccc(/C=C/C(=O)[O-])cc1OCC
InChIInChI=1S/C19H29NO4/c1-4-11-20(12-5-2)13-14-24-17-9-7-16(8-10-19(21)22)15-18(17)23-6-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22)/b10-8+
InChIKeyRFXVUPCKVUCRQQ-CSKARUKUSA-N
XLogP0.93
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.93
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-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 42305081
(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102516
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
CID 42255401
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 39102696
(E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate
CID 19421516
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate (CID 39102490) is (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate is CCC[NH+](CCC)CCOc1ccc(/C=C/C(=O)[O-])cc1OCC.
What is the InChIKey of (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The InChIKey is RFXVUPCKVUCRQQ-CSKARUKUSA-N. The full InChI is InChI=1S/C19H29NO4/c1-4-11-20(12-5-2)13-14-24-17-9-7-16(8-10-19(21)22)15-18(17)23-6-3/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22)/b10-8+.
What are the key properties of (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 335.44 g/mol, XLogP of 0.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 39102490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).