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

C18H13Cl2NO4 — CID 20985693

IUPAC3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1cc(Cl)ccc1OCCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C18H13Cl2NO4/c19-14-5-6-16(12(10-14)9-13(11-21)18(22)23)24-7-8-25-17-4-2-1-3-15(17)20/h1-6,9-10H,7-8H2,(H,22,23)
InChIKeyRFCLRYANWZKPSG-UHFFFAOYSA-N
MW378.21 g/mol
LogP4.44
Rot. Bonds7

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

3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20985693) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID20985693
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1cc(Cl)ccc1OCCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C18H13Cl2NO4/c19-14-5-6-16(12(10-14)9-13(11-21)18(22)23)24-7-8-25-17-4-2-1-3-15(17)20/h1-6,9-10H,7-8H2,(H,22,23)
InChIKeyRFCLRYANWZKPSG-UHFFFAOYSA-N
XLogP4.44
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.44
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
3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20994130
3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid
CID 22687042
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 42297527
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
5-chloro-2-[2-(2-chlorophenoxy)ethoxy]benzaldehyde
CID 22684407
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20986379
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 20985693) is 3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is N#CC(=Cc1cc(Cl)ccc1OCCOc1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is RFCLRYANWZKPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c19-14-5-6-16(12(10-14)9-13(11-21)18(22)23)24-7-8-25-17-4-2-1-3-15(17)20/h1-6,9-10H,7-8H2,(H,22,23).
What are the key properties of 3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 378.21 g/mol, XLogP of 4.44, 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-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20985693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).