3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione

C26H19BrO2 — CID 175241901

IUPAC3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione
SMILESCC1C(=O)C(Cc2cccc(Br)c2)C(=O)c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C26H19BrO2/c1-15-19-11-12-21-20-8-3-2-6-17(20)9-10-22(21)24(19)26(29)23(25(15)28)14-16-5-4-7-18(27)13-16/h2-13,15,23H,14H2,1H3
InChIKeyHVTKOXLQZMFGQV-UHFFFAOYSA-N
MW443.34 g/mol
LogP6.48
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione

3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione (PubChem CID 175241901) has the molecular formula C26H19BrO2 and a molecular weight of 443.34 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione
PubChem CID175241901
Molecular FormulaC26H19BrO2
Molecular Weight443.34 g/mol
Exact Mass442.06
IUPAC Name3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione
SMILESCC1C(=O)C(Cc2cccc(Br)c2)C(=O)c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C26H19BrO2/c1-15-19-11-12-21-20-8-3-2-6-17(20)9-10-22(21)24(19)26(29)23(25(15)28)14-16-5-4-7-18(27)13-16/h2-13,15,23H,14H2,1H3
InChIKeyHVTKOXLQZMFGQV-UHFFFAOYSA-N
XLogP6.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1H-chrysene-2,4-dione
CID 174531865
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
3-[(3-bromophenyl)methyl]-2-methylcyclopentan-1-one
CID 64910250
1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
CID 174733115
3-(3-bromophenyl)phenanthrene
CID 58194169
1-(3-bromophenyl)-3-naphthalen-1-ylpropan-2-one
CID 63409309
14-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),2(11),3,5,7,9,16,18-octaene-13,15-dione
CID 163684213
1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]benzene
CID 64910118
2-[(3-bromophenyl)methyl]-2,3-dihydro-1H-indole
CID 65041795
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
CID 174732987
6-bromochrysene
CID 3014563

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione?
The IUPAC name of 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione (CID 175241901) is 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione is CC1C(=O)C(Cc2cccc(Br)c2)C(=O)c2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione?
The InChIKey is HVTKOXLQZMFGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrO2/c1-15-19-11-12-21-20-8-3-2-6-17(20)9-10-22(21)24(19)26(29)23(25(15)28)14-16-5-4-7-18(27)13-16/h2-13,15,23H,14H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione?
3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione has a molecular weight of 443.34 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione is sourced from PubChem (CID 175241901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).