(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone

C14H11BrO3 — CID 150034437

IUPAC(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc(O)c(O)c(Br)c2)cc1
InChIInChI=1S/C14H11BrO3/c1-8-2-4-9(5-3-8)13(17)10-6-11(15)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKeyDHYMLMONQVBPHN-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.40
Rot. Bonds2

About (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone

(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone (PubChem CID 150034437) has the molecular formula C14H11BrO3 and a molecular weight of 307.14 g/mol. Its IUPAC name is (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone
PubChem CID150034437
Molecular FormulaC14H11BrO3
Molecular Weight307.14 g/mol
Exact Mass305.99
IUPAC Name(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc(O)c(O)c(Br)c2)cc1
InChIInChI=1S/C14H11BrO3/c1-8-2-4-9(5-3-8)13(17)10-6-11(15)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKeyDHYMLMONQVBPHN-UHFFFAOYSA-N
XLogP3.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-Dihydroxybenzophenone
CID 165870
5-Bromo-3,4-dihydroxybenzaldehyde
CID 85405
3-Bromo-4,5-dihydroxybenzoic acid
CID 162935
6-Bromo-2,3-dihydroxyanthracene-9,10-dione
CID 71452026
Bis(3,4-dihydroxyphenyl)methanone
CID 458191
3',4'-Dihydroxychalcone
CID 10444297
Bis(3-bromo-4,5-dihydroxyphenyl)methanone
CID 52948935
(2-Bromo-3,4-dihydroxyphenyl)(2,3-dibromo-4,5-dihydroxyphenyl)methanone (16)
CID 56928726
2,5'-Dibromo-4,5,2'-trihydroxyl diphenylmethanone
CID 46911009
2,3-Dibromo-4,5-dihydroxylbenzophenone
CID 46911010
(2-Bromo-4-hydroxyphenyl)(3,4-dihydroxyphenyl)methanone (20)
CID 91937728
(2-Bromo-4-hydroxyphenyl)(2,3-dihydroxyphenyl)methanone (21)
CID 91937729

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone?
The IUPAC name of (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone (CID 150034437) is (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone?
The canonical SMILES for (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cc(O)c(O)c(Br)c2)cc1.
What is the InChIKey of (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone?
The InChIKey is DHYMLMONQVBPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3/c1-8-2-4-9(5-3-8)13(17)10-6-11(15)14(18)12(16)7-10/h2-7,16,18H,1H3.
What are the key properties of (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone?
(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone has a molecular weight of 307.14 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 150034437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).