2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid

C14H13NO5 — CID 6209414

IUPAC2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCCOC(=O)/C(C#N)=C\c1ccccc1OCC(=O)O
InChIInChI=1S/C14H13NO5/c1-2-19-14(18)11(8-15)7-10-5-3-4-6-12(10)20-9-13(16)17/h3-7H,2,9H2,1H3,(H,16,17)/b11-7-
InChIKeySFYJWNFWYSPMIR-XFFZJAGNSA-N
MW275.26 g/mol
LogP1.62
Rot. Bonds6

About 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 6209414) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID6209414
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCCOC(=O)/C(C#N)=C\c1ccccc1OCC(=O)O
InChIInChI=1S/C14H13NO5/c1-2-19-14(18)11(8-15)7-10-5-3-4-6-12(10)20-9-13(16)17/h3-7H,2,9H2,1H3,(H,16,17)/b11-7-
InChIKeySFYJWNFWYSPMIR-XFFZJAGNSA-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

ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate
CID 166403515
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
2-[2-[(E)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 94591978
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
methyl 2-[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 71669942

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 6209414) is 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid is CCOC(=O)/C(C#N)=C\c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is SFYJWNFWYSPMIR-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H13NO5/c1-2-19-14(18)11(8-15)7-10-5-3-4-6-12(10)20-9-13(16)17/h3-7H,2,9H2,1H3,(H,16,17)/b11-7-.
What are the key properties of 2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic 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-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 6209414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).