(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate

C20H16Br2O3 — CID 23012982

IUPAC(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1Br
InChIInChI=1S/C20H16Br2O3/c1-12(2)24-17-9-8-14(11-16(17)21)20(23)25-18-10-7-13-5-3-4-6-15(13)19(18)22/h3-12H,1-2H3
InChIKeyZIDPJIDPGUZRLA-UHFFFAOYSA-N
MW464.15 g/mol
LogP6.37
Rot. Bonds4

About (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate

(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate (PubChem CID 23012982) has the molecular formula C20H16Br2O3 and a molecular weight of 464.15 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
PubChem CID23012982
Molecular FormulaC20H16Br2O3
Molecular Weight464.15 g/mol
Exact Mass461.95
IUPAC Name(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1Br
InChIInChI=1S/C20H16Br2O3/c1-12(2)24-17-9-8-14(11-16(17)21)20(23)25-18-10-7-13-5-3-4-6-15(13)19(18)22/h3-12H,1-2H3
InChIKeyZIDPJIDPGUZRLA-UHFFFAOYSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.15
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939
(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
CID 23011125
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
(1-bromonaphthalen-2-yl) 3-ethoxybenzoate
CID 23012410
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17200296
(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate
CID 5262002
[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17138612
2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
CID 23012974
(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012997
(1-bromonaphthalen-2-yl) N-propan-2-ylcarbamate
CID 70693146
(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate
CID 23732375

Frequently Asked Questions

What is the IUPAC name of (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate?
The IUPAC name of (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate (CID 23012982) is (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate?
The canonical SMILES for (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1Br.
What is the InChIKey of (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate?
The InChIKey is ZIDPJIDPGUZRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2O3/c1-12(2)24-17-9-8-14(11-16(17)21)20(23)25-18-10-7-13-5-3-4-6-15(13)19(18)22/h3-12H,1-2H3.
What are the key properties of (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate?
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate has a molecular weight of 464.15 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate is sourced from PubChem (CID 23012982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).