methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate

C18H15BrO4 — CID 155536045

IUPACmethyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C(=O)c2ccc(CO)c(Br)c2)c1
InChIInChI=1S/C18H15BrO4/c1-23-18(22)14-4-2-3-12(9-14)5-8-17(21)13-6-7-15(11-20)16(19)10-13/h2-10,20H,11H2,1H3/b8-5+
InChIKeyLFVVIVJGWWBLKR-VMPITWQZSA-N
MW375.22 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate

methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 155536045) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID155536045
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Namemethyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C(=O)c2ccc(CO)c(Br)c2)c1
InChIInChI=1S/C18H15BrO4/c1-23-18(22)14-4-2-3-12(9-14)5-8-17(21)13-6-7-15(11-20)16(19)10-13/h2-10,20H,11H2,1H3/b8-5+
InChIKeyLFVVIVJGWWBLKR-VMPITWQZSA-N
XLogP3.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate (CID 155536045) is methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate is COC(=O)c1cccc(/C=C/C(=O)c2ccc(CO)c(Br)c2)c1.
What is the InChIKey of methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is LFVVIVJGWWBLKR-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-23-18(22)14-4-2-3-12(9-14)5-8-17(21)13-6-7-15(11-20)16(19)10-13/h2-10,20H,11H2,1H3/b8-5+.
What are the key properties of methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate?
methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 375.22 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-[3-bromo-4-(hydroxymethyl)phenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 155536045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).