3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate

C28H32O4S — CID 71286074

IUPAC3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate
SMILESO=C(Cc1ccc(SCCCOCc2ccccc2)cc1)OCCCOCc1ccccc1
InChIInChI=1S/C28H32O4S/c29-28(32-19-7-17-30-22-25-9-3-1-4-10-25)21-24-13-15-27(16-14-24)33-20-8-18-31-23-26-11-5-2-6-12-26/h1-6,9-16H,7-8,17-23H2
InChIKeyUXCWPBCRJZIJEM-UHFFFAOYSA-N
MW464.63 g/mol
LogP6.08
Rot. Bonds15

About 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate

3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate (PubChem CID 71286074) has the molecular formula C28H32O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Name3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate
PubChem CID71286074
Molecular FormulaC28H32O4S
Molecular Weight464.63 g/mol
Exact Mass464.20
IUPAC Name3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate
SMILESO=C(Cc1ccc(SCCCOCc2ccccc2)cc1)OCCCOCc1ccccc1
InChIInChI=1S/C28H32O4S/c29-28(32-19-7-17-30-22-25-9-3-1-4-10-25)21-24-13-15-27(16-14-24)33-20-8-18-31-23-26-11-5-2-6-12-26/h1-6,9-16H,7-8,17-23H2
InChIKeyUXCWPBCRJZIJEM-UHFFFAOYSA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid
CID 65176720
4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
CID 88976024
3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
CID 91314753
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
octyl 2-phenylacetate;oxophosphanium
CID 160645862
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate?
The IUPAC name of 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate (CID 71286074) is 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate.
What is the SMILES notation for 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate?
The canonical SMILES for 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate is O=C(Cc1ccc(SCCCOCc2ccccc2)cc1)OCCCOCc1ccccc1.
What is the InChIKey of 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate?
The InChIKey is UXCWPBCRJZIJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4S/c29-28(32-19-7-17-30-22-25-9-3-1-4-10-25)21-24-13-15-27(16-14-24)33-20-8-18-31-23-26-11-5-2-6-12-26/h1-6,9-16H,7-8,17-23H2.
What are the key properties of 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate?
3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate has a molecular weight of 464.63 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypropyl 2-[4-(3-phenylmethoxypropylsulfanyl)phenyl]acetate is sourced from PubChem (CID 71286074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).