tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate

C32H40O4S — CID 67860043

IUPACtert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate
SMILESCOC(=O)CCSC(CC(=O)OC(C)(C)C)c1cccc2ccc(CCCCCc3ccccc3)cc12
InChIInChI=1S/C32H40O4S/c1-32(2,3)36-31(34)23-29(37-21-20-30(33)35-4)27-17-11-16-26-19-18-25(22-28(26)27)15-10-6-9-14-24-12-7-5-8-13-24/h5,7-8,11-13,16-19,22,29H,6,9-10,14-15,20-21,23H2,1-4H3
InChIKeyGYEFBRCDAFZCEY-UHFFFAOYSA-N
MW520.74 g/mol
LogP7.86
Rot. Bonds13

About tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate

tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate (PubChem CID 67860043) has the molecular formula C32H40O4S and a molecular weight of 520.74 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate
PubChem CID67860043
Molecular FormulaC32H40O4S
Molecular Weight520.74 g/mol
Exact Mass520.26
IUPAC Nametert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate
SMILESCOC(=O)CCSC(CC(=O)OC(C)(C)C)c1cccc2ccc(CCCCCc3ccccc3)cc12
InChIInChI=1S/C32H40O4S/c1-32(2,3)36-31(34)23-29(37-21-20-30(33)35-4)27-17-11-16-26-19-18-25(22-28(26)27)15-10-6-9-14-24-12-7-5-8-13-24/h5,7-8,11-13,16-19,22,29H,6,9-10,14-15,20-21,23H2,1-4H3
InChIKeyGYEFBRCDAFZCEY-UHFFFAOYSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 57.86
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate?
The IUPAC name of tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate (CID 67860043) is tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate is COC(=O)CCSC(CC(=O)OC(C)(C)C)c1cccc2ccc(CCCCCc3ccccc3)cc12.
What is the InChIKey of tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate?
The InChIKey is GYEFBRCDAFZCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O4S/c1-32(2,3)36-31(34)23-29(37-21-20-30(33)35-4)27-17-11-16-26-19-18-25(22-28(26)27)15-10-6-9-14-24-12-7-5-8-13-24/h5,7-8,11-13,16-19,22,29H,6,9-10,14-15,20-21,23H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate?
tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate has a molecular weight of 520.74 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxy-3-oxopropyl)sulfanyl-3-[7-(5-phenylpentyl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 67860043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).