3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C19H20O4 — CID 20992986

IUPAC3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(C)c1OCCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C19H20O4/c1-14-6-5-7-15(2)19(14)23-13-12-22-17-9-4-3-8-16(17)10-11-18(20)21/h3-11H,12-13H2,1-2H3,(H,20,21)
InChIKeySPFFGIQNFWYAJF-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.86
Rot. Bonds7

About 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20992986) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20992986
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(C)c1OCCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C19H20O4/c1-14-6-5-7-15(2)19(14)23-13-12-22-17-9-4-3-8-16(17)10-11-18(20)21/h3-11H,12-13H2,1-2H3,(H,20,21)
InChIKeySPFFGIQNFWYAJF-UHFFFAOYSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20993694
3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20992986) is 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1cccc(C)c1OCCOc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is SPFFGIQNFWYAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14-6-5-7-15(2)19(14)23-13-12-22-17-9-4-3-8-16(17)10-11-18(20)21/h3-11H,12-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20992986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).