[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate

C26H19BrO6 — CID 10625421

IUPAC[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1-c1c(OC(C)=O)c(OC(C)=O)c(Br)c2ccccc12
InChIInChI=1S/C26H19BrO6/c1-14(28)31-21-13-12-17-8-4-5-9-18(17)22(21)23-19-10-6-7-11-20(19)24(27)26(33-16(3)30)25(23)32-15(2)29/h4-13H,1-3H3
InChIKeyUIHIATJISQVPIG-UHFFFAOYSA-N
MW507.34 g/mol
LogP6.20
Rot. Bonds4

About [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate

[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate (PubChem CID 10625421) has the molecular formula C26H19BrO6 and a molecular weight of 507.34 g/mol. Its IUPAC name is [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate
PubChem CID10625421
Molecular FormulaC26H19BrO6
Molecular Weight507.34 g/mol
Exact Mass506.04
IUPAC Name[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1-c1c(OC(C)=O)c(OC(C)=O)c(Br)c2ccccc12
InChIInChI=1S/C26H19BrO6/c1-14(28)31-21-13-12-17-8-4-5-9-18(17)22(21)23-19-10-6-7-11-20(19)24(27)26(33-16(3)30)25(23)32-15(2)29/h4-13H,1-3H3
InChIKeyUIHIATJISQVPIG-UHFFFAOYSA-N
XLogP6.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
CID 58090275
CID 58090275
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
(1-formylnaphthalen-2-yl) acetate
CID 2063426
(2-acetyloxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 150370008
[1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate
CID 177464516
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428251
(3-bromoanthracen-2-yl) acetate
CID 89282630
[1-[2-(dimethylcarbamothioyloxy)naphthalen-1-yl]naphthalen-2-yl] N,N-dimethylcarbamate
CID 15321081
(1-naphthalen-1-ylnaphthalen-2-yl) 2-methylprop-2-enoate
CID 67218834
(1-bromonaphthalen-2-yl) N-propan-2-ylcarbamate
CID 70693146
[2-(1-cyanoethoxy)naphthalen-1-yl] acetate
CID 67786651

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate?
The IUPAC name of [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate (CID 10625421) is [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate.
What is the SMILES notation for [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate?
The canonical SMILES for [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate is CC(=O)Oc1ccc2ccccc2c1-c1c(OC(C)=O)c(OC(C)=O)c(Br)c2ccccc12.
What is the InChIKey of [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate?
The InChIKey is UIHIATJISQVPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrO6/c1-14(28)31-21-13-12-17-8-4-5-9-18(17)22(21)23-19-10-6-7-11-20(19)24(27)26(33-16(3)30)25(23)32-15(2)29/h4-13H,1-3H3.
What are the key properties of [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate?
[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate has a molecular weight of 507.34 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate is sourced from PubChem (CID 10625421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).