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

C14H13NO5 — CID 70275472

IUPAC2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
SMILESCCOC(=O)COc1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C14H13NO5/c1-2-19-13(16)9-20-12-5-3-10(4-6-12)7-11(8-15)14(17)18/h3-7H,2,9H2,1H3,(H,17,18)
InChIKeyMGISPHHPPMCMSN-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.62
Rot. Bonds6

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

2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid (PubChem CID 70275472) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
PubChem CID70275472
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
SMILESCCOC(=O)COc1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C14H13NO5/c1-2-19-13(16)9-20-12-5-3-10(4-6-12)7-11(8-15)14(17)18/h3-7H,2,9H2,1H3,(H,17,18)
InChIKeyMGISPHHPPMCMSN-UHFFFAOYSA-N
XLogP1.62
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.62
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

2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 158738129
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid (CID 70275472) is 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid is CCOC(=O)COc1ccc(C=C(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid?
The InChIKey is MGISPHHPPMCMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-19-13(16)9-20-12-5-3-10(4-6-12)7-11(8-15)14(17)18/h3-7H,2,9H2,1H3,(H,17,18).
What are the key properties of 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid?
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70275472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).