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

C14H15NO4 — CID 29018496

IUPAC(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OCCCC#N
InChIInChI=1S/C14H15NO4/c1-18-12-6-4-11(5-7-14(16)17)10-13(12)19-9-3-2-8-15/h4-7,10H,2-3,9H2,1H3,(H,16,17)/b7-5+
InChIKeyZJRJPXHBILJZKX-FNORWQNLSA-N
MW261.28 g/mol
LogP2.48
Rot. Bonds7

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

(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 29018496) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID29018496
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OCCCC#N
InChIInChI=1S/C14H15NO4/c1-18-12-6-4-11(5-7-14(16)17)10-13(12)19-9-3-2-8-15/h4-7,10H,2-3,9H2,1H3,(H,16,17)/b7-5+
InChIKeyZJRJPXHBILJZKX-FNORWQNLSA-N
XLogP2.48
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.48
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-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77062949
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile
CID 49150971
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 123772675
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
3-[4-methoxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22686274

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid (CID 29018496) is (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1OCCCC#N.
What is the InChIKey of (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ZJRJPXHBILJZKX-FNORWQNLSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-12-6-4-11(5-7-14(16)17)10-13(12)19-9-3-2-8-15/h4-7,10H,2-3,9H2,1H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 29018496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).