1-phenylethyl benzoate

C30H28O4 — CID 174857426

IUPAC1-phenylethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1ccccc1.CC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C15H14O2/c2*1-12(13-8-4-2-5-9-13)17-15(16)14-10-6-3-7-11-14/h2*2-12H,1H3
InChIKeyRNVUSJZVIBAGPZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.21
Rot. Bonds6

About 1-phenylethyl benzoate

1-phenylethyl benzoate (PubChem CID 174857426) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-phenylethyl benzoate.

Molecular Properties

Compound Name1-phenylethyl benzoate
PubChem CID174857426
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name1-phenylethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1ccccc1.CC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C15H14O2/c2*1-12(13-8-4-2-5-9-13)17-15(16)14-10-6-3-7-11-14/h2*2-12H,1H3
InChIKeyRNVUSJZVIBAGPZ-UHFFFAOYSA-N
XLogP7.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
CID 101338336
1-phenylethyl 4-(methylamino)benzoate
CID 104625559
1-(3-bromophenyl)ethyl benzoate
CID 141056018
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl benzoate?
The IUPAC name of 1-phenylethyl benzoate (CID 174857426) is 1-phenylethyl benzoate.
What is the SMILES notation for 1-phenylethyl benzoate?
The canonical SMILES for 1-phenylethyl benzoate is CC(OC(=O)c1ccccc1)c1ccccc1.CC(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl benzoate?
The InChIKey is RNVUSJZVIBAGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14O2/c2*1-12(13-8-4-2-5-9-13)17-15(16)14-10-6-3-7-11-14/h2*2-12H,1H3.
What are the key properties of 1-phenylethyl benzoate?
1-phenylethyl benzoate has a molecular weight of 452.55 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl benzoate is sourced from PubChem (CID 174857426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).