3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid

C23H25NO4 — CID 20985683

IUPAC3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1cccc(C(C)(C)C)c1OCCOc1ccccc1C=C(C#N)C(=O)O
InChIInChI=1S/C23H25NO4/c1-16-8-7-10-19(23(2,3)4)21(16)28-13-12-27-20-11-6-5-9-17(20)14-18(15-24)22(25)26/h5-11,14H,12-13H2,1-4H3,(H,25,26)
InChIKeyUXHMIUOWWRKTRV-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.74
Rot. Bonds7

About 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid

3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20985683) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID20985683
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1cccc(C(C)(C)C)c1OCCOc1ccccc1C=C(C#N)C(=O)O
InChIInChI=1S/C23H25NO4/c1-16-8-7-10-19(23(2,3)4)21(16)28-13-12-27-20-11-6-5-9-17(20)14-18(15-24)22(25)26/h5-11,14H,12-13H2,1-4H3,(H,25,26)
InChIKeyUXHMIUOWWRKTRV-UHFFFAOYSA-N
XLogP4.74
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.74
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-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
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-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983
3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20994130
3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20986701
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22682916
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 20985683) is 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is Cc1cccc(C(C)(C)C)c1OCCOc1ccccc1C=C(C#N)C(=O)O.
What is the InChIKey of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is UXHMIUOWWRKTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16-8-7-10-19(23(2,3)4)21(16)28-13-12-27-20-11-6-5-9-17(20)14-18(15-24)22(25)26/h5-11,14H,12-13H2,1-4H3,(H,25,26).
What are the key properties of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20985683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).