4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid

C20H17NO5 — CID 3819103

IUPAC4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
SMILESCCOC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H17NO5/c1-2-25-20(24)17(12-21)11-14-5-9-18(10-6-14)26-13-15-3-7-16(8-4-15)19(22)23/h3-11H,2,13H2,1H3,(H,22,23)
InChIKeyJFWMIGMRRWDSGA-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.43
Rot. Bonds7

About 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid

4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid (PubChem CID 3819103) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
PubChem CID3819103
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
SMILESCCOC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H17NO5/c1-2-25-20(24)17(12-21)11-14-5-9-18(10-6-14)26-13-15-3-7-16(8-4-15)19(22)23/h3-11H,2,13H2,1H3,(H,22,23)
InChIKeyJFWMIGMRRWDSGA-UHFFFAOYSA-N
XLogP3.43
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
4-[[4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126245006
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 7801676
ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 24505445
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid (CID 3819103) is 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid is CCOC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid?
The InChIKey is JFWMIGMRRWDSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-2-25-20(24)17(12-21)11-14-5-9-18(10-6-14)26-13-15-3-7-16(8-4-15)19(22)23/h3-11H,2,13H2,1H3,(H,22,23).
What are the key properties of 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid?
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3819103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).