[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate

C36H30O4 — CID 67736899

IUPAC[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)c4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H30O4/c1-25(27-9-5-3-6-10-27)39-35(37)33-21-17-31(18-22-33)29-13-15-30(16-14-29)32-19-23-34(24-20-32)36(38)40-26(2)28-11-7-4-8-12-28/h3-26H,1-2H3/t25-,26-/m0/s1
InChIKeyZBIGQWDTJMJEOA-UIOOFZCWSA-N
MW526.63 g/mol
LogP8.86
Rot. Bonds8

About [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate

[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate (PubChem CID 67736899) has the molecular formula C36H30O4 and a molecular weight of 526.63 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
PubChem CID67736899
Molecular FormulaC36H30O4
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)c4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H30O4/c1-25(27-9-5-3-6-10-27)39-35(37)33-21-17-31(18-22-33)29-13-15-30(16-14-29)32-19-23-34(24-20-32)36(38)40-26(2)28-11-7-4-8-12-28/h3-26H,1-2H3/t25-,26-/m0/s1
InChIKeyZBIGQWDTJMJEOA-UIOOFZCWSA-N
XLogP8.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate with MolForge

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Related Compounds

1-phenylethyl benzoate
CID 174857426
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-phenylethyl naphthalene-2-carboxylate
CID 13356574
[(1R)-1-phenylethyl] 6-hydroxynaphthalene-2-carboxylate
CID 20724517
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
CID 139687609
1-(3-bromophenyl)ethyl benzoate
CID 141056018
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate?
The IUPAC name of [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate (CID 67736899) is [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate?
The canonical SMILES for [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate is C[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)c4ccccc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate?
The InChIKey is ZBIGQWDTJMJEOA-UIOOFZCWSA-N. The full InChI is InChI=1S/C36H30O4/c1-25(27-9-5-3-6-10-27)39-35(37)33-21-17-31(18-22-33)29-13-15-30(16-14-29)32-19-23-34(24-20-32)36(38)40-26(2)28-11-7-4-8-12-28/h3-26H,1-2H3/t25-,26-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate?
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate has a molecular weight of 526.63 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate is sourced from PubChem (CID 67736899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).