(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone

C14H11ClO4 — CID 166522827

IUPAC(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c(Cl)cc(O)c(O)c2O)cc1
InChIInChI=1S/C14H11ClO4/c1-7-2-4-8(5-3-7)12(17)11-9(15)6-10(16)13(18)14(11)19/h2-6,16,18-19H,1H3
InChIKeyGENVPVMYDCDGJA-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.00
Rot. Bonds2

About (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone

(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone (PubChem CID 166522827) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone
PubChem CID166522827
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c(Cl)cc(O)c(O)c2O)cc1
InChIInChI=1S/C14H11ClO4/c1-7-2-4-8(5-3-7)12(17)11-9(15)6-10(16)13(18)14(11)19/h2-6,16,18-19H,1H3
InChIKeyGENVPVMYDCDGJA-UHFFFAOYSA-N
XLogP3.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

bis(6-chloro-2,3,4-trihydroxyphenyl)methanone
CID 175049716
[2,5-dichloro-4-(4-methylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 3101530
(3,4-dihydroxy-5-methylphenyl)-(4-methylphenyl)methanone
CID 129087324
(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone
CID 150034437
(2-hydroxy-3,5-dimethylphenyl)-(4-methylphenyl)methanone
CID 13251027
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
(2-bromo-5-chloro-4-methylphenyl)-(4-methylphenyl)methanone
CID 134514338
3,4-dichloro-2-(4-methylbenzoyl)benzaldehyde
CID 173369979
(5-bromo-4-chlorothiophen-2-yl)-(4-methylphenyl)methanone
CID 80531734
(5-chloro-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 59430906
(5-chloro-2-hydroxyphenyl)-[6-(4-methylphenyl)-3-pyridinyl]methanone
CID 153408167
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone?
The IUPAC name of (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone (CID 166522827) is (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone.
What is the SMILES notation for (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone?
The canonical SMILES for (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2c(Cl)cc(O)c(O)c2O)cc1.
What is the InChIKey of (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone?
The InChIKey is GENVPVMYDCDGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4/c1-7-2-4-8(5-3-7)12(17)11-9(15)6-10(16)13(18)14(11)19/h2-6,16,18-19H,1H3.
What are the key properties of (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone?
(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone has a molecular weight of 278.69 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 166522827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).