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

C19H20O5 — CID 22681029

IUPAC(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCCOc1cccc(C)c1
InChIInChI=1S/C19H20O5/c1-14-4-3-5-16(12-14)23-10-11-24-17-8-6-15(7-9-19(20)21)13-18(17)22-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)/b9-7+
InChIKeyWAEJMOGDICCNOE-VQHVLOKHSA-N
MW328.36 g/mol
LogP3.56
Rot. Bonds8

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

(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22681029) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22681029
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCCOc1cccc(C)c1
InChIInChI=1S/C19H20O5/c1-14-4-3-5-16(12-14)23-10-11-24-17-8-6-15(7-9-19(20)21)13-18(17)22-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)/b9-7+
InChIKeyWAEJMOGDICCNOE-VQHVLOKHSA-N
XLogP3.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.56
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-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
(E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 162516150

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22681029) is (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCCOc1cccc(C)c1.
What is the InChIKey of (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is WAEJMOGDICCNOE-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H20O5/c1-14-4-3-5-16(12-14)23-10-11-24-17-8-6-15(7-9-19(20)21)13-18(17)22-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)/b9-7+.
What are the key properties of (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22681029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).