(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C19H20O4 — CID 8873171

IUPAC(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCc2cccc(C)c2)c1OC
InChIInChI=1S/C19H20O4/c1-14-6-4-7-15(12-14)13-23-18(20)11-10-16-8-5-9-17(21-2)19(16)22-3/h4-12H,13H2,1-3H3/b11-10+
InChIKeyNOHAUYZDJOWQQN-ZHACJKMWSA-N
MW312.37 g/mol
LogP3.77
Rot. Bonds6

About (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 8873171) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID8873171
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCc2cccc(C)c2)c1OC
InChIInChI=1S/C19H20O4/c1-14-6-4-7-15(12-14)13-23-18(20)11-10-16-8-5-9-17(21-2)19(16)22-3/h4-12H,13H2,1-3H3/b11-10+
InChIKeyNOHAUYZDJOWQQN-ZHACJKMWSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4600569
(2,4-dichlorophenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845904
2-(4-methoxyphenyl)ethyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845885
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383
2-[3-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]-4-methylphenyl]acetic acid
CID 102464852
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3403201
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3472296
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 8873171) is (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCc2cccc(C)c2)c1OC.
What is the InChIKey of (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NOHAUYZDJOWQQN-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H20O4/c1-14-6-4-7-15(12-14)13-23-18(20)11-10-16-8-5-9-17(21-2)19(16)22-3/h4-12H,13H2,1-3H3/b11-10+.
What are the key properties of (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 312.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8873171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).