3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

C23H28O5 — CID 20993694

IUPAC3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCCOc2c(C)cccc2C(C)(C)C)c1
InChIInChI=1S/C23H28O5/c1-16-7-6-8-19(23(2,3)4)22(16)28-14-13-27-20-15-18(26-5)11-9-17(20)10-12-21(24)25/h6-12,15H,13-14H2,1-5H3,(H,24,25)
InChIKeyOFYQSOCQPCRKOC-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.86
Rot. Bonds8

About 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid

3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 20993694) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID20993694
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCCOc2c(C)cccc2C(C)(C)C)c1
InChIInChI=1S/C23H28O5/c1-16-7-6-8-19(23(2,3)4)22(16)28-14-13-27-20-15-18(26-5)11-9-17(20)10-12-21(24)25/h6-12,15H,13-14H2,1-5H3,(H,24,25)
InChIKeyOFYQSOCQPCRKOC-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

3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983
methyl 2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxybenzoate
CID 52891591
3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 77016425
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid (CID 20993694) is 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(OCCOc2c(C)cccc2C(C)(C)C)c1.
What is the InChIKey of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is OFYQSOCQPCRKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-16-7-6-8-19(23(2,3)4)22(16)28-14-13-27-20-15-18(26-5)11-9-17(20)10-12-21(24)25/h6-12,15H,13-14H2,1-5H3,(H,24,25).
What are the key properties of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid?
3-[2-[2-(2-tert-butyl-6-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-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20993694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).