(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate

C18H18O3 — CID 731126

IUPAC(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)Oc2ccccc2C)cc1
InChIInChI=1S/C18H18O3/c1-3-20-16-11-8-15(9-12-16)10-13-18(19)21-17-7-5-4-6-14(17)2/h4-13H,3H2,1-2H3
InChIKeySGPYBQSEMVKXEU-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.01
Rot. Bonds5

About (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate

(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 731126) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID731126
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)Oc2ccccc2C)cc1
InChIInChI=1S/C18H18O3/c1-3-20-16-11-8-15(9-12-16)10-13-18(19)21-17-7-5-4-6-14(17)2/h4-13H,3H2,1-2H3
InChIKeySGPYBQSEMVKXEU-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201
(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19181764
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
[(4-ethoxyphenyl)methylideneamino] (E)-3-phenylprop-2-enoate
CID 679871
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953247
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
CID 142376825
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate (CID 731126) is (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(C=CC(=O)Oc2ccccc2C)cc1.
What is the InChIKey of (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is SGPYBQSEMVKXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-20-16-11-8-15(9-12-16)10-13-18(19)21-17-7-5-4-6-14(17)2/h4-13H,3H2,1-2H3.
What are the key properties of (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate?
(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 282.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 731126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).