2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde

C21H16Br2O2 — CID 174669188

IUPAC2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde
SMILESCCC(=O)c1ccc(-c2ccc3cc(C(Br)C=O)ccc3c2)cc1Br
InChIInChI=1S/C21H16Br2O2/c1-2-21(25)18-8-7-16(11-19(18)22)14-3-4-15-10-17(20(23)12-24)6-5-13(15)9-14/h3-12,20H,2H2,1H3
InChIKeyQCRIFTAIZWEDBK-UHFFFAOYSA-N
MW460.17 g/mol
LogP6.50
Rot. Bonds5

About 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde

2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde (PubChem CID 174669188) has the molecular formula C21H16Br2O2 and a molecular weight of 460.17 g/mol. Its IUPAC name is 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde
PubChem CID174669188
Molecular FormulaC21H16Br2O2
Molecular Weight460.17 g/mol
Exact Mass457.95
IUPAC Name2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde
SMILESCCC(=O)c1ccc(-c2ccc3cc(C(Br)C=O)ccc3c2)cc1Br
InChIInChI=1S/C21H16Br2O2/c1-2-21(25)18-8-7-16(11-19(18)22)14-3-4-15-10-17(20(23)12-24)6-5-13(15)9-14/h3-12,20H,2H2,1H3
InChIKeyQCRIFTAIZWEDBK-UHFFFAOYSA-N
XLogP6.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.17
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-4-(4-bromophenyl)phenyl]propan-1-one
CID 174671177
1-(2-bromo-4-methylsulfonylphenyl)propan-1-one
CID 174296719
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
4-bromo-3-propanoylbenzoic acid
CID 118834236
2-propan-2-yl-6-(6-propan-2-ylnaphthalen-2-yl)naphthalene
CID 59610790
1-(4-bromo-2,3-difluorophenyl)propan-1-one
CID 174816220
1-(2,4-diphenylphenyl)propan-1-one
CID 151246876
1-[4-(1-bromoethyl)phenyl]propan-1-one
CID 174776199
2-bromo-4-[(1R)-1-bromoethyl]benzoic acid
CID 97049467
1-[2-[4-(dimethoxymethyl)phenyl]phenyl]propan-1-one
CID 174612586
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 118826726
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde?
The IUPAC name of 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde (CID 174669188) is 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde is CCC(=O)c1ccc(-c2ccc3cc(C(Br)C=O)ccc3c2)cc1Br.
What is the InChIKey of 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde?
The InChIKey is QCRIFTAIZWEDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2O2/c1-2-21(25)18-8-7-16(11-19(18)22)14-3-4-15-10-17(20(23)12-24)6-5-13(15)9-14/h3-12,20H,2H2,1H3.
What are the key properties of 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde?
2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde has a molecular weight of 460.17 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[6-(3-bromo-4-propanoylphenyl)naphthalen-2-yl]acetaldehyde is sourced from PubChem (CID 174669188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).