(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate

C17H16BrClO3 — CID 23013215

IUPAC(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate
SMILESCc1ccc(OC(=O)c2cc(Br)ccc2OC(C)C)cc1Cl
InChIInChI=1S/C17H16BrClO3/c1-10(2)21-16-7-5-12(18)8-14(16)17(20)22-13-6-4-11(3)15(19)9-13/h4-10H,1-3H3
InChIKeyKEPDMNNZGUWIAV-UHFFFAOYSA-N
MW383.67 g/mol
LogP5.42
Rot. Bonds4

About (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate

(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate (PubChem CID 23013215) has the molecular formula C17H16BrClO3 and a molecular weight of 383.67 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate
PubChem CID23013215
Molecular FormulaC17H16BrClO3
Molecular Weight383.67 g/mol
Exact Mass382.00
IUPAC Name(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate
SMILESCc1ccc(OC(=O)c2cc(Br)ccc2OC(C)C)cc1Cl
InChIInChI=1S/C17H16BrClO3/c1-10(2)21-16-7-5-12(18)8-14(16)17(20)22-13-6-4-11(3)15(19)9-13/h4-10H,1-3H3
InChIKeyKEPDMNNZGUWIAV-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.67
LogP ≤ 55.42
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

phenyl 5-bromo-2-propan-2-yloxybenzoate
CID 23013210
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013240
(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate
CID 23013103
5-bromo-N-(5-chloro-2-methylphenyl)-2-propan-2-yloxybenzamide
CID 17051536
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17138040
naphthalen-2-yl 5-bromo-2-chlorobenzoate
CID 7926818
1-[5-bromo-2-(4-chloro-3-methylphenoxy)phenyl]ethanone
CID 82972295
N-(3-acetamido-4-methylphenyl)-5-bromo-2-propan-2-yloxybenzamide
CID 54777470
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate?
The IUPAC name of (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate (CID 23013215) is (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate.
What is the SMILES notation for (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate?
The canonical SMILES for (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate is Cc1ccc(OC(=O)c2cc(Br)ccc2OC(C)C)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate?
The InChIKey is KEPDMNNZGUWIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO3/c1-10(2)21-16-7-5-12(18)8-14(16)17(20)22-13-6-4-11(3)15(19)9-13/h4-10H,1-3H3.
What are the key properties of (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate?
(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate has a molecular weight of 383.67 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate is sourced from PubChem (CID 23013215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).