2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C24H19NO4 — CID 22685540

IUPAC2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1cccc(OCCOc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C24H19NO4/c25-17-21(24(26)27)15-18-5-4-8-23(16-18)29-14-13-28-22-11-9-20(10-12-22)19-6-2-1-3-7-19/h1-12,15-16H,13-14H2,(H,26,27)
InChIKeyCFSNJGLPYXUEKN-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.80
Rot. Bonds8

About 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid

2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22685540) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22685540
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1cccc(OCCOc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C24H19NO4/c25-17-21(24(26)27)15-18-5-4-8-23(16-18)29-14-13-28-22-11-9-20(10-12-22)19-6-2-1-3-7-19/h1-12,15-16H,13-14H2,(H,26,27)
InChIKeyCFSNJGLPYXUEKN-UHFFFAOYSA-N
XLogP4.80
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.80
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

2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22682178
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22685540) is 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid is N#CC(=Cc1cccc(OCCOc2ccc(-c3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is CFSNJGLPYXUEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c25-17-21(24(26)27)15-18-5-4-8-23(16-18)29-14-13-28-22-11-9-20(10-12-22)19-6-2-1-3-7-19/h1-12,15-16H,13-14H2,(H,26,27).
What are the key properties of 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 385.42 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22685540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).