2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione

C31H32Br2O4 — CID 69216528

IUPAC2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(C(=O)c2ccccc2Br)C(=O)C=C(C(=O)c2ccccc2Br)C1=O
InChIInChI=1S/C31H32Br2O4/c1-2-3-4-5-6-7-8-9-10-17-23-28(31(37)22-16-12-14-19-26(22)33)27(34)20-24(30(23)36)29(35)21-15-11-13-18-25(21)32/h11-16,18-20H,2-10,17H2,1H3
InChIKeyCQDYMMGALZJICB-UHFFFAOYSA-N
MW628.40 g/mol
LogP8.57
Rot. Bonds14

About 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione

2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 69216528) has the molecular formula C31H32Br2O4 and a molecular weight of 628.40 g/mol. Its IUPAC name is 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione
PubChem CID69216528
Molecular FormulaC31H32Br2O4
Molecular Weight628.40 g/mol
Exact Mass626.07
IUPAC Name2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(C(=O)c2ccccc2Br)C(=O)C=C(C(=O)c2ccccc2Br)C1=O
InChIInChI=1S/C31H32Br2O4/c1-2-3-4-5-6-7-8-9-10-17-23-28(31(37)22-16-12-14-19-26(22)33)27(34)20-24(30(23)36)29(35)21-15-11-13-18-25(21)32/h11-16,18-20H,2-10,17H2,1H3
InChIKeyCQDYMMGALZJICB-UHFFFAOYSA-N
XLogP8.57
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.40
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
CID 70379230
1-(2-bromophenyl)pentadec-2-yn-1-one
CID 162740011
2-bromo-N-dodecyl-N-ethylbenzamide
CID 91728318
1-(2-bromophenyl)-2-octoxyethanone
CID 43800732
CID 159889030
CID 159889030
decane;phthalic acid
CID 158763790
2-heptylnaphthalene-1,4-dione
CID 3016258
1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene
CID 101459435
2-hexylnaphthalene-1,4-dione
CID 14200725
2-bromo-N,N-dibutylbenzamide
CID 2843235
hexadecyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425550
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione (CID 69216528) is 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCC1=C(C(=O)c2ccccc2Br)C(=O)C=C(C(=O)c2ccccc2Br)C1=O.
What is the InChIKey of 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CQDYMMGALZJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Br2O4/c1-2-3-4-5-6-7-8-9-10-17-23-28(31(37)22-16-12-14-19-26(22)33)27(34)20-24(30(23)36)29(35)21-15-11-13-18-25(21)32/h11-16,18-20H,2-10,17H2,1H3.
What are the key properties of 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione?
2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 628.40 g/mol, XLogP of 8.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-bromobenzoyl)-3-undecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 69216528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).