3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid

C19H16ClNO5 — CID 20991416

IUPAC3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cc(C=C(C#N)C(=O)O)ccc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO5/c1-24-18-11-13(10-14(12-21)19(22)23)2-7-17(18)26-9-8-25-16-5-3-15(20)4-6-16/h2-7,10-11H,8-9H2,1H3,(H,22,23)
InChIKeyYINUNWQRBSFNCA-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.80
Rot. Bonds8

About 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid

3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20991416) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
PubChem CID20991416
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cc(C=C(C#N)C(=O)O)ccc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO5/c1-24-18-11-13(10-14(12-21)19(22)23)2-7-17(18)26-9-8-25-16-5-3-15(20)4-6-16/h2-7,10-11H,8-9H2,1H3,(H,22,23)
InChIKeyYINUNWQRBSFNCA-UHFFFAOYSA-N
XLogP3.80
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20988497
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 22687284
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912813
(Z)-2-cyano-3-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 56777674
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid (CID 20991416) is 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid is COc1cc(C=C(C#N)C(=O)O)ccc1OCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is YINUNWQRBSFNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-24-18-11-13(10-14(12-21)19(22)23)2-7-17(18)26-9-8-25-16-5-3-15(20)4-6-16/h2-7,10-11H,8-9H2,1H3,(H,22,23).
What are the key properties of 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 373.79 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20991416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).