[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate

C36H43BrO3 — CID 11467547

IUPAC[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate
SMILESCCCCCCCCCCCCCC[C@H](Br)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C36H43BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-31(37)36(39)40-33-26-24-28-19-15-17-21-30(28)35(33)34-29-20-16-14-18-27(29)23-25-32(34)38/h14-21,23-26,31,38H,2-13,22H2,1H3/t31-/m0/s1
InChIKeyXXDQYVYNSQQIEY-HKBQPEDESA-N
MW603.64 g/mol
LogP11.13
Rot. Bonds16

About [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate

[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate (PubChem CID 11467547) has the molecular formula C36H43BrO3 and a molecular weight of 603.64 g/mol. Its IUPAC name is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate.

Molecular Properties

Compound Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate
PubChem CID11467547
Molecular FormulaC36H43BrO3
Molecular Weight603.64 g/mol
Exact Mass602.24
IUPAC Name[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate
SMILESCCCCCCCCCCCCCC[C@H](Br)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
InChIInChI=1S/C36H43BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-31(37)36(39)40-33-26-24-28-19-15-17-21-30(28)35(33)34-29-20-16-14-18-27(29)23-25-32(34)38/h14-21,23-26,31,38H,2-13,22H2,1H3/t31-/m0/s1
InChIKeyXXDQYVYNSQQIEY-HKBQPEDESA-N
XLogP11.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate 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 [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate?
The IUPAC name of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate (CID 11467547) is [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate.
What is the SMILES notation for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate?
The canonical SMILES for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate is CCCCCCCCCCCCCC[C@H](Br)C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.
What is the InChIKey of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate?
The InChIKey is XXDQYVYNSQQIEY-HKBQPEDESA-N. The full InChI is InChI=1S/C36H43BrO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-31(37)36(39)40-33-26-24-28-19-15-17-21-30(28)35(33)34-29-20-16-14-18-27(29)23-25-32(34)38/h14-21,23-26,31,38H,2-13,22H2,1H3/t31-/m0/s1.
What are the key properties of [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate?
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate has a molecular weight of 603.64 g/mol, XLogP of 11.13, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2S)-2-bromohexadecanoate is sourced from PubChem (CID 11467547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).