(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

C24H28O4 — CID 147754129

IUPAC(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCCc1ccc(COc2c(/C=C/C(=O)O)ccc(OC)c2CC=C(C)C)cc1
InChIInChI=1S/C24H28O4/c1-5-18-7-9-19(10-8-18)16-28-24-20(12-15-23(25)26)11-14-22(27-4)21(24)13-6-17(2)3/h6-12,14-15H,5,13,16H2,1-4H3,(H,25,26)/b15-12+
InChIKeyHCTWTLFDBJQFSL-NTCAYCPXSA-N
MW380.48 g/mol
LogP5.44
Rot. Bonds9

About (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 147754129) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID147754129
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCCc1ccc(COc2c(/C=C/C(=O)O)ccc(OC)c2CC=C(C)C)cc1
InChIInChI=1S/C24H28O4/c1-5-18-7-9-19(10-8-18)16-28-24-20(12-15-23(25)26)11-14-22(27-4)21(24)13-6-17(2)3/h6-12,14-15H,5,13,16H2,1-4H3,(H,25,26)/b15-12+
InChIKeyHCTWTLFDBJQFSL-NTCAYCPXSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-hydroxy-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-phenylmethoxyphenyl]prop-2-enamide
CID 46932635
(E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
CID 59532676
(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
CID 59532683
(Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide
CID 46932634
(E)-3-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
CID 58114369
(Z)-3-[2-[(4-bromophenyl)methoxy]-4-methyl-3-(3-methylbut-2-enyl)phenyl]-N-hydroxyprop-2-enamide
CID 58433894
(E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
CID 58114355
3-[4-[(4-ethoxyphenyl)methoxy]-2,3,5-trimethoxyphenyl]prop-2-enoic acid
CID 141140361
(E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
CID 58114384
2-[6-(2-carboxyethenyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methoxyphenyl]propanoic acid
CID 91163729
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 147754129) is (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CCc1ccc(COc2c(/C=C/C(=O)O)ccc(OC)c2CC=C(C)C)cc1.
What is the InChIKey of (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is HCTWTLFDBJQFSL-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H28O4/c1-5-18-7-9-19(10-8-18)16-28-24-20(12-15-23(25)26)11-14-22(27-4)21(24)13-6-17(2)3/h6-12,14-15H,5,13,16H2,1-4H3,(H,25,26)/b15-12+.
What are the key properties of (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 380.48 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 147754129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).