(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate

C18H18O3 — CID 918141

IUPAC(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2cc(C)ccc2C)cc1
InChIInChI=1S/C18H18O3/c1-13-4-5-14(2)17(12-13)21-18(19)11-8-15-6-9-16(20-3)10-7-15/h4-12H,1-3H3
InChIKeyPQBDOKOEXVMUHS-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.93
Rot. Bonds4

About (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate

(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 918141) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID918141
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2cc(C)ccc2C)cc1
InChIInChI=1S/C18H18O3/c1-13-4-5-14(2)17(12-13)21-18(19)11-8-15-6-9-16(20-3)10-7-15/h4-12H,1-3H3
InChIKeyPQBDOKOEXVMUHS-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.93
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

(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 71950617
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144703857
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861185
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate
CID 918130
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201
(2,5-dimethylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740706
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate (CID 918141) is (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2cc(C)ccc2C)cc1.
What is the InChIKey of (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is PQBDOKOEXVMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13-4-5-14(2)17(12-13)21-18(19)11-8-15-6-9-16(20-3)10-7-15/h4-12H,1-3H3.
What are the key properties of (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate?
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 282.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 918141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).