(3,4-dimethylphenyl) 3-phenylpropanoate

C17H18O2 — CID 733835

IUPAC(3,4-dimethylphenyl) 3-phenylpropanoate
SMILESCc1ccc(OC(=O)CCc2ccccc2)cc1C
InChIInChI=1S/C17H18O2/c1-13-8-10-16(12-14(13)2)19-17(18)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3
InChIKeyNXEBGMVPVMMZCE-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.84
Rot. Bonds4

About (3,4-dimethylphenyl) 3-phenylpropanoate

(3,4-dimethylphenyl) 3-phenylpropanoate (PubChem CID 733835) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 3-phenylpropanoate
PubChem CID733835
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(3,4-dimethylphenyl) 3-phenylpropanoate
SMILESCc1ccc(OC(=O)CCc2ccccc2)cc1C
InChIInChI=1S/C17H18O2/c1-13-8-10-16(12-14(13)2)19-17(18)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3
InChIKeyNXEBGMVPVMMZCE-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
CID 70464798
CID 70464798
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
CID 19181435
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088
(3,4-dimethylphenyl) octanoate
CID 91711444
[3-(2-amino-2-methylpropyl)phenyl] 3-phenylpropanoate
CID 91017548
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
[3-(ethoxycarbonylamino)phenyl] 3-phenylpropanoate
CID 51154456
[4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate
CID 46940222
(4-chloro-3-methylphenyl) 2-phenylacetate
CID 962569
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 3-phenylpropanoate?
The IUPAC name of (3,4-dimethylphenyl) 3-phenylpropanoate (CID 733835) is (3,4-dimethylphenyl) 3-phenylpropanoate.
What is the SMILES notation for (3,4-dimethylphenyl) 3-phenylpropanoate?
The canonical SMILES for (3,4-dimethylphenyl) 3-phenylpropanoate is Cc1ccc(OC(=O)CCc2ccccc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 3-phenylpropanoate?
The InChIKey is NXEBGMVPVMMZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-13-8-10-16(12-14(13)2)19-17(18)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 3-phenylpropanoate?
(3,4-dimethylphenyl) 3-phenylpropanoate has a molecular weight of 254.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 3-phenylpropanoate is sourced from PubChem (CID 733835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).