3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

C23H28O5 — CID 22685096

IUPAC3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C23H28O5/c1-16-6-9-18(23(2,3)4)20(14-16)27-12-13-28-21-15-17(8-11-22(24)25)7-10-19(21)26-5/h6-11,14-15H,12-13H2,1-5H3,(H,24,25)
InChIKeyMVPICERTRKPFDK-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.86
Rot. Bonds8

About 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 22685096) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID22685096
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C23H28O5/c1-16-6-9-18(23(2,3)4)20(14-16)27-12-13-28-21-15-17(8-11-22(24)25)7-10-19(21)26-5/h6-11,14-15H,12-13H2,1-5H3,(H,24,25)
InChIKeyMVPICERTRKPFDK-UHFFFAOYSA-N
XLogP4.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
3-[4-methoxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22682627
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77062949
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565067
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (CID 22685096) is 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1OCCOc1cc(C)ccc1C(C)(C)C.
What is the InChIKey of 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is MVPICERTRKPFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-16-6-9-18(23(2,3)4)20(14-16)27-12-13-28-21-15-17(8-11-22(24)25)7-10-19(21)26-5/h6-11,14-15H,12-13H2,1-5H3,(H,24,25).
What are the key properties of 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 384.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 22685096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).