(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid

C16H19NO4 — CID 43472411

IUPAC(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
SMILESCCCOc1ccc(/C=C/C(=O)O)c(OCCCC#N)c1
InChIInChI=1S/C16H19NO4/c1-2-10-20-14-7-5-13(6-8-16(18)19)15(12-14)21-11-4-3-9-17/h5-8,12H,2-4,10-11H2,1H3,(H,18,19)/b8-6+
InChIKeyWUIURMNWBZIZBP-SOFGYWHQSA-N
MW289.33 g/mol
LogP3.26
Rot. Bonds9

About (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid

(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid (PubChem CID 43472411) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
PubChem CID43472411
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
SMILESCCCOc1ccc(/C=C/C(=O)O)c(OCCCC#N)c1
InChIInChI=1S/C16H19NO4/c1-2-10-20-14-7-5-13(6-8-16(18)19)15(12-14)21-11-4-3-9-17/h5-8,12H,2-4,10-11H2,1H3,(H,18,19)/b8-6+
InChIKeyWUIURMNWBZIZBP-SOFGYWHQSA-N
XLogP3.26
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(cyanomethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472410
(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 60923213
3-(2-but-3-enoxy-4-propoxyphenyl)prop-2-enoic acid
CID 77034133
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid
CID 68551388
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
(Z)-2-cyano-3-(2,4-dipropoxyphenyl)prop-2-enamide
CID 2364639
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid (CID 43472411) is (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid is CCCOc1ccc(/C=C/C(=O)O)c(OCCCC#N)c1.
What is the InChIKey of (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid?
The InChIKey is WUIURMNWBZIZBP-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-10-20-14-7-5-13(6-8-16(18)19)15(12-14)21-11-4-3-9-17/h5-8,12H,2-4,10-11H2,1H3,(H,18,19)/b8-6+.
What are the key properties of (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid?
(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 43472411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).