(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one

C23H16Br2O2 — CID 175408655

IUPAC(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one
SMILESCc1ccc2c(c1)C(=O)/C(=C/c1ccc(Br)cc1)C(c1ccc(Br)cc1)O2
InChIInChI=1S/C23H16Br2O2/c1-14-2-11-21-19(12-14)22(26)20(13-15-3-7-17(24)8-4-15)23(27-21)16-5-9-18(25)10-6-16/h2-13,23H,1H3/b20-13-
InChIKeyDVSCSGPHLMJOKM-MOSHPQCFSA-N
MW484.19 g/mol
LogP6.92
Rot. Bonds2

About (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one

(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one (PubChem CID 175408655) has the molecular formula C23H16Br2O2 and a molecular weight of 484.19 g/mol. Its IUPAC name is (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one.

Molecular Properties

Compound Name(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one
PubChem CID175408655
Molecular FormulaC23H16Br2O2
Molecular Weight484.19 g/mol
Exact Mass481.95
IUPAC Name(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one
SMILESCc1ccc2c(c1)C(=O)/C(=C/c1ccc(Br)cc1)C(c1ccc(Br)cc1)O2
InChIInChI=1S/C23H16Br2O2/c1-14-2-11-21-19(12-14)22(26)20(13-15-3-7-17(24)8-4-15)23(27-21)16-5-9-18(25)10-6-16/h2-13,23H,1H3/b20-13-
InChIKeyDVSCSGPHLMJOKM-MOSHPQCFSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.19
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one?
The IUPAC name of (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one (CID 175408655) is (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one.
What is the SMILES notation for (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one?
The canonical SMILES for (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one is Cc1ccc2c(c1)C(=O)/C(=C/c1ccc(Br)cc1)C(c1ccc(Br)cc1)O2.
What is the InChIKey of (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one?
The InChIKey is DVSCSGPHLMJOKM-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H16Br2O2/c1-14-2-11-21-19(12-14)22(26)20(13-15-3-7-17(24)8-4-15)23(27-21)16-5-9-18(25)10-6-16/h2-13,23H,1H3/b20-13-.
What are the key properties of (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one?
(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one has a molecular weight of 484.19 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one is sourced from PubChem (CID 175408655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).