(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C18H18O4 — CID 2551665

IUPAC(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(C)cc2)ccc1O
InChIInChI=1S/C18H18O4/c1-13-3-5-15(6-4-13)12-22-18(20)10-8-14-7-9-16(19)17(11-14)21-2/h3-11,19H,12H2,1-2H3/b10-8+
InChIKeyGRFOHNWEQSWHCO-CSKARUKUSA-N
MW298.34 g/mol
LogP3.47
Rot. Bonds5

About (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2551665) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2551665
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(C)cc2)ccc1O
InChIInChI=1S/C18H18O4/c1-13-3-5-15(6-4-13)12-22-18(20)10-8-14-7-9-16(19)17(11-14)21-2/h3-11,19H,12H2,1-2H3/b10-8+
InChIKeyGRFOHNWEQSWHCO-CSKARUKUSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766420
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766313
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 90287738
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315876
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
CID 162928732

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2551665) is (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2ccc(C)cc2)ccc1O.
What is the InChIKey of (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is GRFOHNWEQSWHCO-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-3-5-15(6-4-13)12-22-18(20)10-8-14-7-9-16(19)17(11-14)21-2/h3-11,19H,12H2,1-2H3/b10-8+.
What are the key properties of (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2551665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).