(4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

C26H17BrO3S — CID 5039095

IUPAC(4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)OCc1ccc(Br)cc1
InChIInChI=1S/C26H17BrO3S/c27-17-10-8-16(9-11-17)14-30-24(28)15-31-23-13-12-19-18-4-1-2-5-20(18)26(29)22-7-3-6-21(23)25(19)22/h1-13H,14-15H2
InChIKeyCEGUDNZJWODDGU-UHFFFAOYSA-N
MW489.39 g/mol
LogP6.65
Rot. Bonds5

About (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

(4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 5039095) has the molecular formula C26H17BrO3S and a molecular weight of 489.39 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID5039095
Molecular FormulaC26H17BrO3S
Molecular Weight489.39 g/mol
Exact Mass488.01
IUPAC Name(4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)OCc1ccc(Br)cc1
InChIInChI=1S/C26H17BrO3S/c27-17-10-8-16(9-11-17)14-30-24(28)15-31-23-13-12-19-18-4-1-2-5-20(18)26(29)22-7-3-6-21(23)25(19)22/h1-13H,14-15H2
InChIKeyCEGUDNZJWODDGU-UHFFFAOYSA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 5039095) is (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is O=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is CEGUDNZJWODDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrO3S/c27-17-10-8-16(9-11-17)14-30-24(28)15-31-23-13-12-19-18-4-1-2-5-20(18)26(29)22-7-3-6-21(23)25(19)22/h1-13H,14-15H2.
What are the key properties of (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
(4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 489.39 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 5039095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).