4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate

C18H16Br2O4 — CID 160757288

IUPAC4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc(Br)cc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrO3.C7H5BrO/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8;8-7-3-1-6(5-9)2-4-7/h3-6,10,13H,1H2,2H3;1-5H
InChIKeyRXPGBNPBXNJVSL-UHFFFAOYSA-N
MW456.13 g/mol
LogP4.47
Rot. Bonds4

About 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate

4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 160757288) has the molecular formula C18H16Br2O4 and a molecular weight of 456.13 g/mol. Its IUPAC name is 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Name4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID160757288
Molecular FormulaC18H16Br2O4
Molecular Weight456.13 g/mol
Exact Mass453.94
IUPAC Name4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc(Br)cc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrO3.C7H5BrO/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8;8-7-3-1-6(5-9)2-4-7/h3-6,10,13H,1H2,2H3;1-5H
InChIKeyRXPGBNPBXNJVSL-UHFFFAOYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.13
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 11301442
3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
methyl 2-[(S)-hydroxy(pyridin-4-yl)methyl]prop-2-enoate
CID 42547621
methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate
CID 43186323
1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403200
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
CID 15040466
methyl 2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]prop-2-enoate
CID 11207139
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
bis(4-bromobenzaldehyde);hydrate
CID 174866505
CID 154662033
CID 154662033
methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 3786535

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate (CID 160757288) is 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccc(Br)cc1.O=Cc1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is RXPGBNPBXNJVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3.C7H5BrO/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8;8-7-3-1-6(5-9)2-4-7/h3-6,10,13H,1H2,2H3;1-5H.
What are the key properties of 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 456.13 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 160757288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).