2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate

C17H12Br2Cl2O3 — CID 158910064

IUPAC2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cl)cc1Br.O=Cc1ccc(Cl)cc1Br
InChIInChI=1S/C10H8BrClO2.C7H4BrClO/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11;8-7-3-6(9)2-1-5(7)4-10/h2-6H,1H3;1-4H/b5-3+;
InChIKeyJGNMWSRSAPYPOB-WGCWOXMQSA-N
MW494.99 g/mol
LogP6.20
Rot. Bonds3

About 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate

2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate (PubChem CID 158910064) has the molecular formula C17H12Br2Cl2O3 and a molecular weight of 494.99 g/mol. Its IUPAC name is 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
PubChem CID158910064
Molecular FormulaC17H12Br2Cl2O3
Molecular Weight494.99 g/mol
Exact Mass491.85
IUPAC Name2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cl)cc1Br.O=Cc1ccc(Cl)cc1Br
InChIInChI=1S/C10H8BrClO2.C7H4BrClO/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11;8-7-3-6(9)2-1-5(7)4-10/h2-6H,1H3;1-4H/b5-3+;
InChIKeyJGNMWSRSAPYPOB-WGCWOXMQSA-N
XLogP6.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169479153
(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid
CID 103200213
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-(4-chloro-2-formylphenoxy)prop-2-enoate
CID 102230344
methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate
CID 11486663
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate?
The IUPAC name of 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate (CID 158910064) is 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(Cl)cc1Br.O=Cc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate?
The InChIKey is JGNMWSRSAPYPOB-WGCWOXMQSA-N. The full InChI is InChI=1S/C10H8BrClO2.C7H4BrClO/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11;8-7-3-6(9)2-1-5(7)4-10/h2-6H,1H3;1-4H/b5-3+;.
What are the key properties of 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate?
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate has a molecular weight of 494.99 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 158910064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).