(4-acetyl-2-methoxyphenyl) 4-bromobenzoate

C16H13BrO4 — CID 7658775

IUPAC(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO4/c1-10(18)12-5-8-14(15(9-12)20-2)21-16(19)11-3-6-13(17)7-4-11/h3-9H,1-2H3
InChIKeyMLYGTMVRBCRPQP-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.88
Rot. Bonds4

About (4-acetyl-2-methoxyphenyl) 4-bromobenzoate

(4-acetyl-2-methoxyphenyl) 4-bromobenzoate (PubChem CID 7658775) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 4-bromobenzoate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
PubChem CID7658775
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO4/c1-10(18)12-5-8-14(15(9-12)20-2)21-16(19)11-3-6-13(17)7-4-11/h3-9H,1-2H3
InChIKeyMLYGTMVRBCRPQP-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.88
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

propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 7311948
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
CID 18076718
(4-bromoanilino) 3,4-dimethoxybenzoate
CID 12916142
1-[4-[(5-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanone
CID 28530286
(4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate
CID 16551449
[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 4631337
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 4-bromobenzoate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 4-bromobenzoate (CID 7658775) is (4-acetyl-2-methoxyphenyl) 4-bromobenzoate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 4-bromobenzoate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 4-bromobenzoate is COc1cc(C(C)=O)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 4-bromobenzoate?
The InChIKey is MLYGTMVRBCRPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-10(18)12-5-8-14(15(9-12)20-2)21-16(19)11-3-6-13(17)7-4-11/h3-9H,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 4-bromobenzoate?
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate has a molecular weight of 349.18 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 4-bromobenzoate is sourced from PubChem (CID 7658775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).