2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C23H25NO5 — CID 20990168

IUPAC2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)O)ccc1OCCOc1ccccc1C(C)C
InChIInChI=1S/C23H25NO5/c1-4-27-22-14-17(13-18(15-24)23(25)26)9-10-21(22)29-12-11-28-20-8-6-5-7-19(20)16(2)3/h5-10,13-14,16H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyWVCYWPMFTIFXTC-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.66
Rot. Bonds10

About 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid

2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20990168) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20990168
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)O)ccc1OCCOc1ccccc1C(C)C
InChIInChI=1S/C23H25NO5/c1-4-27-22-14-17(13-18(15-24)23(25)26)9-10-21(22)29-12-11-28-20-8-6-5-7-19(20)16(2)3/h5-10,13-14,16H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyWVCYWPMFTIFXTC-UHFFFAOYSA-N
XLogP4.66
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
N-[[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20984739
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 35212711
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19172833
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20990168) is 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid is CCOc1cc(C=C(C#N)C(=O)O)ccc1OCCOc1ccccc1C(C)C.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is WVCYWPMFTIFXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-27-22-14-17(13-18(15-24)23(25)26)9-10-21(22)29-12-11-28-20-8-6-5-7-19(20)16(2)3/h5-10,13-14,16H,4,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 395.46 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20990168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).