(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid

C20H27NO3 — CID 43833928

IUPAC(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C20H27NO3/c1-2-3-4-5-6-7-8-9-14-24-19-12-10-17(11-13-19)15-18(16-21)20(22)23/h10-13,15H,2-9,14H2,1H3,(H,22,23)/b18-15+
InChIKeyBZVGGENWPBJMJC-OBGWFSINSA-N
MW329.44 g/mol
LogP5.20
Rot. Bonds12

About (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid

(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid (PubChem CID 43833928) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
PubChem CID43833928
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C20H27NO3/c1-2-3-4-5-6-7-8-9-14-24-19-12-10-17(11-13-19)15-18(16-21)20(22)23/h10-13,15H,2-9,14H2,1H3,(H,22,23)/b18-15+
InChIKeyBZVGGENWPBJMJC-OBGWFSINSA-N
XLogP5.20
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.20
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)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide
CID 158249081
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
(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-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4129645
(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
CID 153284826
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid (CID 43833928) is (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid is CCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid?
The InChIKey is BZVGGENWPBJMJC-OBGWFSINSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-3-4-5-6-7-8-9-14-24-19-12-10-17(11-13-19)15-18(16-21)20(22)23/h10-13,15H,2-9,14H2,1H3,(H,22,23)/b18-15+.
What are the key properties of (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid?
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid has a molecular weight of 329.44 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 43833928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).