(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate

C12H11BrO4 — CID 819207

IUPAC(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate
SMILESCO/C=C(/C)C(=O)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C12H11BrO4/c1-8(7-16-2)12(15)17-11-4-3-10(13)5-9(11)6-14/h3-7H,1-2H3/b8-7-
InChIKeyQNCJSJWMONHYRE-FPLPWBNLSA-N
MW299.12 g/mol
LogP2.72
Rot. Bonds4

About (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate

(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate (PubChem CID 819207) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate
PubChem CID819207
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate
SMILESCO/C=C(/C)C(=O)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C12H11BrO4/c1-8(7-16-2)12(15)17-11-4-3-10(13)5-9(11)6-14/h3-7H,1-2H3/b8-7-
InChIKeyQNCJSJWMONHYRE-FPLPWBNLSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
CID 134095044
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
(3-formyl-4-methoxyphenyl) 2-methylprop-2-enoate
CID 22153350
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
5-bromo-2-(3-methoxyphenoxy)benzaldehyde
CID 114061306
dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate
CID 71544791
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate?
The IUPAC name of (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate (CID 819207) is (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate.
What is the SMILES notation for (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate?
The canonical SMILES for (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate is CO/C=C(/C)C(=O)Oc1ccc(Br)cc1C=O.
What is the InChIKey of (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate?
The InChIKey is QNCJSJWMONHYRE-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-8(7-16-2)12(15)17-11-4-3-10(13)5-9(11)6-14/h3-7H,1-2H3/b8-7-.
What are the key properties of (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate?
(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate has a molecular weight of 299.12 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate is sourced from PubChem (CID 819207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).