3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C19H20O4 — CID 22684129

IUPAC3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C19H20O4/c1-3-22-18-12-15(8-10-19(20)21)7-9-17(18)23-13-16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3,(H,20,21)
InChIKeyHGDAXOZNCFHOCG-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.07
Rot. Bonds7

About 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid

3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 22684129) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID22684129
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C19H20O4/c1-3-22-18-12-15(8-10-19(20)21)7-9-17(18)23-13-16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3,(H,20,21)
InChIKeyHGDAXOZNCFHOCG-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534978

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 22684129) is 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)ccc1OCc1cccc(C)c1.
What is the InChIKey of 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is HGDAXOZNCFHOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-3-22-18-12-15(8-10-19(20)21)7-9-17(18)23-13-16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 312.37 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22684129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).