2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid

C23H19NO4 — CID 22682602

IUPAC2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C23H19NO4/c1-2-27-22-13-16(12-19(14-24)23(25)26)10-11-21(22)28-15-18-8-5-7-17-6-3-4-9-20(17)18/h3-13H,2,15H2,1H3,(H,25,26)
InChIKeyWBVVCTFWKTZYIX-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.81
Rot. Bonds7

About 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid

2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 22682602) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID22682602
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C23H19NO4/c1-2-27-22-13-16(12-19(14-24)23(25)26)10-11-21(22)28-15-18-8-5-7-17-6-3-4-9-20(17)18/h3-13H,2,15H2,1H3,(H,25,26)
InChIKeyWBVVCTFWKTZYIX-UHFFFAOYSA-N
XLogP4.81
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 90643272
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 21382616
2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168
(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126379337
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 126212954
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid (CID 22682602) is 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid is CCOc1cc(C=C(C#N)C(=O)O)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is WBVVCTFWKTZYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-2-27-22-13-16(12-19(14-24)23(25)26)10-11-21(22)28-15-18-8-5-7-17-6-3-4-9-20(17)18/h3-13H,2,15H2,1H3,(H,25,26).
What are the key properties of 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 373.41 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22682602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).