(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid

C20H19NO3 — CID 146303487

IUPAC(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCOc1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-2-3-12-24-19-10-8-17(9-11-19)16-6-4-15(5-7-16)13-18(14-21)20(22)23/h4-11,13H,2-3,12H2,1H3,(H,22,23)/b18-13+
InChIKeyRHGCWWFGIWCWJG-QGOAFFKASA-N
MW321.38 g/mol
LogP4.52
Rot. Bonds7

About (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 146303487) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
PubChem CID146303487
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCOc1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-2-3-12-24-19-10-8-17(9-11-19)16-6-4-15(5-7-16)13-18(14-21)20(22)23/h4-11,13H,2-3,12H2,1H3,(H,22,23)/b18-13+
InChIKeyRHGCWWFGIWCWJG-QGOAFFKASA-N
XLogP4.52
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685540
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid (CID 146303487) is (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid is CCCCOc1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is RHGCWWFGIWCWJG-QGOAFFKASA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-3-12-24-19-10-8-17(9-11-19)16-6-4-15(5-7-16)13-18(14-21)20(22)23/h4-11,13H,2-3,12H2,1H3,(H,22,23)/b18-13+.
What are the key properties of (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 146303487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).