(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate

C15H10BrClO4 — CID 7956906

IUPAC(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C15H10BrClO4/c1-20-14(18)9-2-5-11(6-3-9)21-15(19)12-8-10(16)4-7-13(12)17/h2-8H,1H3
InChIKeyOLLQPOZDNCHPGA-UHFFFAOYSA-N
MW369.60 g/mol
LogP4.11
Rot. Bonds3

About (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate

(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate (PubChem CID 7956906) has the molecular formula C15H10BrClO4 and a molecular weight of 369.60 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
PubChem CID7956906
Molecular FormulaC15H10BrClO4
Molecular Weight369.60 g/mol
Exact Mass367.95
IUPAC Name(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C15H10BrClO4/c1-20-14(18)9-2-5-11(6-3-9)21-15(19)12-8-10(16)4-7-13(12)17/h2-8H,1H3
InChIKeyOLLQPOZDNCHPGA-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
naphthalen-2-yl 5-bromo-2-chlorobenzoate
CID 7926818
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
(3-acetamidophenyl) 5-bromo-2-chlorobenzoate
CID 5202414
(4-methoxyphenyl) 2,5-dibromobenzoate
CID 990766
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
CID 7956904
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate (CID 7956906) is (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate is COC(=O)c1ccc(OC(=O)c2cc(Br)ccc2Cl)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate?
The InChIKey is OLLQPOZDNCHPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClO4/c1-20-14(18)9-2-5-11(6-3-9)21-15(19)12-8-10(16)4-7-13(12)17/h2-8H,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate?
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate has a molecular weight of 369.60 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 7956906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).