(2-phenyl-3-propan-2-ylphenyl) propanoate

C18H20O2 — CID 90033984

IUPAC(2-phenyl-3-propan-2-ylphenyl) propanoate
SMILESCCC(=O)Oc1cccc(C(C)C)c1-c1ccccc1
InChIInChI=1S/C18H20O2/c1-4-17(19)20-16-12-8-11-15(13(2)3)18(16)14-9-6-5-7-10-14/h5-13H,4H2,1-3H3
InChIKeyVNNJFHWKNRCRQG-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.79
Rot. Bonds4

About (2-phenyl-3-propan-2-ylphenyl) propanoate

(2-phenyl-3-propan-2-ylphenyl) propanoate (PubChem CID 90033984) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2-phenyl-3-propan-2-ylphenyl) propanoate.

Molecular Properties

Compound Name(2-phenyl-3-propan-2-ylphenyl) propanoate
PubChem CID90033984
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(2-phenyl-3-propan-2-ylphenyl) propanoate
SMILESCCC(=O)Oc1cccc(C(C)C)c1-c1ccccc1
InChIInChI=1S/C18H20O2/c1-4-17(19)20-16-12-8-11-15(13(2)3)18(16)14-9-6-5-7-10-14/h5-13H,4H2,1-3H3
InChIKeyVNNJFHWKNRCRQG-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.79
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

sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride
CID 174607655
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
2-phenyl-3-propan-2-ylphenol
CID 54177325
(2-methyl-5-phenylfuran-3-yl) propanoate
CID 102515590
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
phenyl propanoate
CID 161258381
[2-(propan-2-ylamino)phenyl] propanoate
CID 166978043
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
2-propanoyloxybenzoate
CID 23200401
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-3-propan-2-ylphenyl) propanoate?
The IUPAC name of (2-phenyl-3-propan-2-ylphenyl) propanoate (CID 90033984) is (2-phenyl-3-propan-2-ylphenyl) propanoate.
What is the SMILES notation for (2-phenyl-3-propan-2-ylphenyl) propanoate?
The canonical SMILES for (2-phenyl-3-propan-2-ylphenyl) propanoate is CCC(=O)Oc1cccc(C(C)C)c1-c1ccccc1.
What is the InChIKey of (2-phenyl-3-propan-2-ylphenyl) propanoate?
The InChIKey is VNNJFHWKNRCRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-4-17(19)20-16-12-8-11-15(13(2)3)18(16)14-9-6-5-7-10-14/h5-13H,4H2,1-3H3.
What are the key properties of (2-phenyl-3-propan-2-ylphenyl) propanoate?
(2-phenyl-3-propan-2-ylphenyl) propanoate has a molecular weight of 268.36 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-3-propan-2-ylphenyl) propanoate is sourced from PubChem (CID 90033984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).