1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone

C23H29BrO2 — CID 21430134

IUPAC1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone
SMILESCCCCCCCCCc1cc(Br)c(O)c(C(=O)Cc2ccccc2)c1
InChIInChI=1S/C23H29BrO2/c1-2-3-4-5-6-7-9-14-19-15-20(23(26)21(24)16-19)22(25)17-18-12-10-8-11-13-18/h8,10-13,15-16,26H,2-7,9,14,17H2,1H3
InChIKeyDYIFNWXNLSVMGT-UHFFFAOYSA-N
MW417.39 g/mol
LogP6.87
Rot. Bonds11

About 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone

1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone (PubChem CID 21430134) has the molecular formula C23H29BrO2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone
PubChem CID21430134
Molecular FormulaC23H29BrO2
Molecular Weight417.39 g/mol
Exact Mass416.14
IUPAC Name1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone
SMILESCCCCCCCCCc1cc(Br)c(O)c(C(=O)Cc2ccccc2)c1
InChIInChI=1S/C23H29BrO2/c1-2-3-4-5-6-7-9-14-19-15-20(23(26)21(24)16-19)22(25)17-18-12-10-8-11-13-18/h8,10-13,15-16,26H,2-7,9,14,17H2,1H3
InChIKeyDYIFNWXNLSVMGT-UHFFFAOYSA-N
XLogP6.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
CID 162742853
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
2-bromo-4-pentylbenzoic acid
CID 15327817
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
2-(2-chloro-5-octylphenyl)-1-(3-hydroxynaphthalen-2-yl)ethanone
CID 58050818

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone?
The IUPAC name of 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone (CID 21430134) is 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone.
What is the SMILES notation for 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone?
The canonical SMILES for 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone is CCCCCCCCCc1cc(Br)c(O)c(C(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone?
The InChIKey is DYIFNWXNLSVMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrO2/c1-2-3-4-5-6-7-9-14-19-15-20(23(26)21(24)16-19)22(25)17-18-12-10-8-11-13-18/h8,10-13,15-16,26H,2-7,9,14,17H2,1H3.
What are the key properties of 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone?
1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone has a molecular weight of 417.39 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone is sourced from PubChem (CID 21430134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).