6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene

C22H24Br2O4 — CID 142599546

IUPAC6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene
SMILESC=O.C=O.Cc1cc2cc(Br)cc(Br)c2oc1=O.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H6Br2O2.C10H14.2CH2O/c1-5-2-6-3-7(11)4-8(12)9(6)14-10(5)13;1-8(2)10-6-4-9(3)5-7-10;2*1-2/h2-4H,1H3;4-8H,1-3H3;2*1H2
InChIKeyBKWWAVHLACETME-UHFFFAOYSA-N
MW512.24 g/mol
LogP6.38
Rot. Bonds1

About 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene

6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene (PubChem CID 142599546) has the molecular formula C22H24Br2O4 and a molecular weight of 512.24 g/mol. Its IUPAC name is 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene
PubChem CID142599546
Molecular FormulaC22H24Br2O4
Molecular Weight512.24 g/mol
Exact Mass510.00
IUPAC Name6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene
SMILESC=O.C=O.Cc1cc2cc(Br)cc(Br)c2oc1=O.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H6Br2O2.C10H14.2CH2O/c1-5-2-6-3-7(11)4-8(12)9(6)14-10(5)13;1-8(2)10-6-4-9(3)5-7-10;2*1-2/h2-4H,1H3;4-8H,1-3H3;2*1H2
InChIKeyBKWWAVHLACETME-UHFFFAOYSA-N
XLogP6.38
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.24
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene (CID 142599546) is 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene is C=O.C=O.Cc1cc2cc(Br)cc(Br)c2oc1=O.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene?
The InChIKey is BKWWAVHLACETME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2O2.C10H14.2CH2O/c1-5-2-6-3-7(11)4-8(12)9(6)14-10(5)13;1-8(2)10-6-4-9(3)5-7-10;2*1-2/h2-4H,1H3;4-8H,1-3H3;2*1H2.
What are the key properties of 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene?
6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene has a molecular weight of 512.24 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-methylchromen-2-one;formaldehyde;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 142599546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).