2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid

C19H15ClFNO4 — CID 4573474

IUPAC2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=C(C#N)c2ccccc2F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C19H15ClFNO4/c1-2-25-17-9-12(8-15(20)19(17)26-11-18(23)24)7-13(10-22)14-5-3-4-6-16(14)21/h3-9H,2,11H2,1H3,(H,23,24)
InChIKeyIBVHAHUROGBVGC-UHFFFAOYSA-N
MW375.78 g/mol
LogP4.41
Rot. Bonds7

About 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid

2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 4573474) has the molecular formula C19H15ClFNO4 and a molecular weight of 375.78 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
PubChem CID4573474
Molecular FormulaC19H15ClFNO4
Molecular Weight375.78 g/mol
Exact Mass375.07
IUPAC Name2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=C(C#N)c2ccccc2F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C19H15ClFNO4/c1-2-25-17-9-12(8-15(20)19(17)26-11-18(23)24)7-13(10-22)14-5-3-4-6-16(14)21/h3-9H,2,11H2,1H3,(H,23,24)
InChIKeyIBVHAHUROGBVGC-UHFFFAOYSA-N
XLogP4.41
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-ethoxyphenoxy]acetic acid
CID 1291084
2-[2-chloro-4-[2-(2-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]acetic acid
CID 3445241
2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 124550936
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4665627
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
CID 2240961
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 21375424
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375914
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid (CID 4573474) is 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(C=C(C#N)c2ccccc2F)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is IBVHAHUROGBVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4/c1-2-25-17-9-12(8-15(20)19(17)26-11-18(23)24)7-13(10-22)14-5-3-4-6-16(14)21/h3-9H,2,11H2,1H3,(H,23,24).
What are the key properties of 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid?
2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 375.78 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 4573474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).