3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid

C21H20ClNO4 — CID 20994130

IUPAC3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(=O)O)c1C
InChIInChI=1S/C21H20ClNO4/c1-13-4-5-14(2)20(15(13)3)27-9-8-26-19-7-6-18(22)11-16(19)10-17(12-23)21(24)25/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)
InChIKeyOADIPQKKBXRUJC-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.71
Rot. Bonds7

About 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid

3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20994130) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID20994130
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(=O)O)c1C
InChIInChI=1S/C21H20ClNO4/c1-13-4-5-14(2)20(15(13)3)27-9-8-26-19-7-6-18(22)11-16(19)10-17(12-23)21(24)25/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)
InChIKeyOADIPQKKBXRUJC-UHFFFAOYSA-N
XLogP4.71
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990955
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985693
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 42297527
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3825050
5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
CID 39438999
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683
(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126050464
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
2-cyano-3-[3,5-dichloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide
CID 3459862

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 20994130) is 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is Cc1ccc(C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(=O)O)c1C.
What is the InChIKey of 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is OADIPQKKBXRUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13-4-5-14(2)20(15(13)3)27-9-8-26-19-7-6-18(22)11-16(19)10-17(12-23)21(24)25/h4-7,10-11H,8-9H2,1-3H3,(H,24,25).
What are the key properties of 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 385.85 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20994130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).