1-phenylpropyl 2-phenylpropanoate

C18H20O2 — CID 174489936

IUPAC1-phenylpropyl 2-phenylpropanoate
SMILESCCC(OC(=O)C(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O2/c1-3-17(16-12-8-5-9-13-16)20-18(19)14(2)15-10-6-4-7-11-15/h4-14,17H,3H2,1-2H3
InChIKeyDHIROIXNCNLKRM-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.48
Rot. Bonds5

About 1-phenylpropyl 2-phenylpropanoate

1-phenylpropyl 2-phenylpropanoate (PubChem CID 174489936) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-phenylpropyl 2-phenylpropanoate.

Molecular Properties

Compound Name1-phenylpropyl 2-phenylpropanoate
PubChem CID174489936
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name1-phenylpropyl 2-phenylpropanoate
SMILESCCC(OC(=O)C(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O2/c1-3-17(16-12-8-5-9-13-16)20-18(19)14(2)15-10-6-4-7-11-15/h4-14,17H,3H2,1-2H3
InChIKeyDHIROIXNCNLKRM-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-2-phenylpropanoate
CID 7204861
1-phenylpropyl 2-hydroxyacetate
CID 174847309
propyl (2R)-2-phenylpropanoate
CID 14926551
pentyl (2S)-2-phenylpropanoate
CID 70845237
1-phenylpropyl 2-phenylacetate
CID 59360641
[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
CID 101253870
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
1-phenylpropyl (E)-but-2-enoate
CID 22706710
heptyl 1-phenylpropyl carbonate
CID 67180028
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 2-phenylpropanoate?
The IUPAC name of 1-phenylpropyl 2-phenylpropanoate (CID 174489936) is 1-phenylpropyl 2-phenylpropanoate.
What is the SMILES notation for 1-phenylpropyl 2-phenylpropanoate?
The canonical SMILES for 1-phenylpropyl 2-phenylpropanoate is CCC(OC(=O)C(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 2-phenylpropanoate?
The InChIKey is DHIROIXNCNLKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-3-17(16-12-8-5-9-13-16)20-18(19)14(2)15-10-6-4-7-11-15/h4-14,17H,3H2,1-2H3.
What are the key properties of 1-phenylpropyl 2-phenylpropanoate?
1-phenylpropyl 2-phenylpropanoate has a molecular weight of 268.36 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 2-phenylpropanoate is sourced from PubChem (CID 174489936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).