(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone

C25H33BrO3 — CID 154087814

IUPAC(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
SMILESCCCCCCCCCCCCOc1cc(O)c(C(=O)c2ccccc2)cc1Br
InChIInChI=1S/C25H33BrO3/c1-2-3-4-5-6-7-8-9-10-14-17-29-24-19-23(27)21(18-22(24)26)25(28)20-15-12-11-13-16-20/h11-13,15-16,18-19,27H,2-10,14,17H2,1H3
InChIKeyQNQUXHSXTSZFBS-UHFFFAOYSA-N
MW461.44 g/mol
LogP7.69
Rot. Bonds14

About (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone

(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone (PubChem CID 154087814) has the molecular formula C25H33BrO3 and a molecular weight of 461.44 g/mol. Its IUPAC name is (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
PubChem CID154087814
Molecular FormulaC25H33BrO3
Molecular Weight461.44 g/mol
Exact Mass460.16
IUPAC Name(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
SMILESCCCCCCCCCCCCOc1cc(O)c(C(=O)c2ccccc2)cc1Br
InChIInChI=1S/C25H33BrO3/c1-2-3-4-5-6-7-8-9-10-14-17-29-24-19-23(27)21(18-22(24)26)25(28)20-15-12-11-13-16-20/h11-13,15-16,18-19,27H,2-10,14,17H2,1H3
InChIKeyQNQUXHSXTSZFBS-UHFFFAOYSA-N
XLogP7.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
4-benzoyl-3-butoxybenzoic acid
CID 21440121
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
CID 152720856
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
CID 22643675

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone?
The IUPAC name of (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone (CID 154087814) is (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone.
What is the SMILES notation for (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone?
The canonical SMILES for (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone is CCCCCCCCCCCCOc1cc(O)c(C(=O)c2ccccc2)cc1Br.
What is the InChIKey of (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone?
The InChIKey is QNQUXHSXTSZFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrO3/c1-2-3-4-5-6-7-8-9-10-14-17-29-24-19-23(27)21(18-22(24)26)25(28)20-15-12-11-13-16-20/h11-13,15-16,18-19,27H,2-10,14,17H2,1H3.
What are the key properties of (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone?
(5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone has a molecular weight of 461.44 g/mol, XLogP of 7.69, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-dodecoxy-2-hydroxyphenyl)-phenylmethanone is sourced from PubChem (CID 154087814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).