[1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate

C25H18Br2O4 — CID 3052495

IUPAC[1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2cc(Br)ccc2c1Cc1c(OC(C)=O)ccc2cc(Br)ccc12
InChIInChI=1S/C25H18Br2O4/c1-14(28)30-24-9-3-16-11-18(26)5-7-20(16)22(24)13-23-21-8-6-19(27)12-17(21)4-10-25(23)31-15(2)29/h3-12H,13H2,1-2H3
InChIKeyUPZPZSWMVWLHIF-UHFFFAOYSA-N
MW542.22 g/mol
LogP6.96
Rot. Bonds4

About [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate

[1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate (PubChem CID 3052495) has the molecular formula C25H18Br2O4 and a molecular weight of 542.22 g/mol. Its IUPAC name is [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate
PubChem CID3052495
Molecular FormulaC25H18Br2O4
Molecular Weight542.22 g/mol
Exact Mass539.96
IUPAC Name[1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2cc(Br)ccc2c1Cc1c(OC(C)=O)ccc2cc(Br)ccc12
InChIInChI=1S/C25H18Br2O4/c1-14(28)30-24-9-3-16-11-18(26)5-7-20(16)22(24)13-23-21-8-6-19(27)12-17(21)4-10-25(23)31-15(2)29/h3-12H,13H2,1-2H3
InChIKeyUPZPZSWMVWLHIF-UHFFFAOYSA-N
XLogP6.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.22
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate?
The IUPAC name of [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate (CID 3052495) is [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate.
What is the SMILES notation for [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate?
The canonical SMILES for [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate is CC(=O)Oc1ccc2cc(Br)ccc2c1Cc1c(OC(C)=O)ccc2cc(Br)ccc12.
What is the InChIKey of [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate?
The InChIKey is UPZPZSWMVWLHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2O4/c1-14(28)30-24-9-3-16-11-18(26)5-7-20(16)22(24)13-23-21-8-6-19(27)12-17(21)4-10-25(23)31-15(2)29/h3-12H,13H2,1-2H3.
What are the key properties of [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate?
[1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate has a molecular weight of 542.22 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-acetyloxy-6-bromonaphthalen-1-yl)methyl]-6-bromonaphthalen-2-yl] acetate is sourced from PubChem (CID 3052495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).