(4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate

C31H39NO6S — CID 23319815

IUPAC(4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate
SMILESCCCCCCOc1c(OCCCCCC)c(OC(C)=O)c2cc(Sc3ccncc3)ccc2c1OC(C)=O
InChIInChI=1S/C31H39NO6S/c1-5-7-9-11-19-35-30-28(37-22(3)33)26-14-13-25(39-24-15-17-32-18-16-24)21-27(26)29(38-23(4)34)31(30)36-20-12-10-8-6-2/h13-18,21H,5-12,19-20H2,1-4H3
InChIKeyVXIZPIBXXGWZCM-UHFFFAOYSA-N
MW553.72 g/mol
LogP8.15
Rot. Bonds16

About (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate

(4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate (PubChem CID 23319815) has the molecular formula C31H39NO6S and a molecular weight of 553.72 g/mol. Its IUPAC name is (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate
PubChem CID23319815
Molecular FormulaC31H39NO6S
Molecular Weight553.72 g/mol
Exact Mass553.25
IUPAC Name(4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate
SMILESCCCCCCOc1c(OCCCCCC)c(OC(C)=O)c2cc(Sc3ccncc3)ccc2c1OC(C)=O
InChIInChI=1S/C31H39NO6S/c1-5-7-9-11-19-35-30-28(37-22(3)33)26-14-13-25(39-24-15-17-32-18-16-24)21-27(26)29(38-23(4)34)31(30)36-20-12-10-8-6-2/h13-18,21H,5-12,19-20H2,1-4H3
InChIKeyVXIZPIBXXGWZCM-UHFFFAOYSA-N
XLogP8.15
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine
CID 132518574
(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
CID 149158265
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
CID 118297057
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
3,5-dichloro-4-heptoxy-N-(pyridin-4-ylmethyl)benzamide
CID 18848579
(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate (CID 23319815) is (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate is CCCCCCOc1c(OCCCCCC)c(OC(C)=O)c2cc(Sc3ccncc3)ccc2c1OC(C)=O.
What is the InChIKey of (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate?
The InChIKey is VXIZPIBXXGWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO6S/c1-5-7-9-11-19-35-30-28(37-22(3)33)26-14-13-25(39-24-15-17-32-18-16-24)21-27(26)29(38-23(4)34)31(30)36-20-12-10-8-6-2/h13-18,21H,5-12,19-20H2,1-4H3.
What are the key properties of (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate?
(4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate has a molecular weight of 553.72 g/mol, XLogP of 8.15, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate is sourced from PubChem (CID 23319815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).