3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid

C23H25NO4 — CID 20986701

IUPAC3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(OCCOc2ccc(C=C(C#N)C(=O)O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H25NO4/c1-16-5-10-21(20(13-16)23(2,3)4)28-12-11-27-19-8-6-17(7-9-19)14-18(15-24)22(25)26/h5-10,13-14H,11-12H2,1-4H3,(H,25,26)
InChIKeyVEQGQQYEEPDGOM-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.74
Rot. Bonds7

About 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid

3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20986701) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID20986701
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(OCCOc2ccc(C=C(C#N)C(=O)O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H25NO4/c1-16-5-10-21(20(13-16)23(2,3)4)28-12-11-27-19-8-6-17(7-9-19)14-18(15-24)22(25)26/h5-10,13-14H,11-12H2,1-4H3,(H,25,26)
InChIKeyVEQGQQYEEPDGOM-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

3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990955

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 20986701) is 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is Cc1ccc(OCCOc2ccc(C=C(C#N)C(=O)O)cc2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is VEQGQQYEEPDGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16-5-10-21(20(13-16)23(2,3)4)28-12-11-27-19-8-6-17(7-9-19)14-18(15-24)22(25)26/h5-10,13-14H,11-12H2,1-4H3,(H,25,26).
What are the key properties of 3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid?
3-[4-[2-(2-tert-butyl-4-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-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20986701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).