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

C20H18ClNO4 — CID 20990955

IUPAC3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(=O)O)c1
InChIInChI=1S/C20H18ClNO4/c1-13-3-4-14(2)19(9-13)26-8-7-25-18-6-5-17(21)11-15(18)10-16(12-22)20(23)24/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)
InChIKeyQHTZWLKCLSKZBL-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.41
Rot. Bonds7

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

3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20990955) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID20990955
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(=O)O)c1
InChIInChI=1S/C20H18ClNO4/c1-13-3-4-14(2)19(9-13)26-8-7-25-18-6-5-17(21)11-15(18)10-16(12-22)20(23)24/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)
InChIKeyQHTZWLKCLSKZBL-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 ≤ 500371.82
LogP ≤ 54.41
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-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20994130
3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985693
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3825050
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 42297527
5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]benzaldehyde
CID 20992054
2-cyano-3-[3,5-dichloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide
CID 3459862
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 4009281
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331197
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 20990955) is 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is Cc1ccc(C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(=O)O)c1.
What is the InChIKey of 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is QHTZWLKCLSKZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-13-3-4-14(2)19(9-13)26-8-7-25-18-6-5-17(21)11-15(18)10-16(12-22)20(23)24/h3-6,9-11H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 371.82 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 3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20990955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).