(6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone

C18H10Cl3FO3S — CID 122652894

IUPAC(6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1Cl
InChIInChI=1S/C18H10Cl3FO3S/c1-25-18-10(20)6-8(7-11(18)21)13-4-5-14(26-13)17(24)15-9(19)2-3-12(23)16(15)22/h2-7,23H,1H3
InChIKeyLJMPWLXEXUGLHD-UHFFFAOYSA-N
MW431.70 g/mol
LogP6.46
Rot. Bonds4

About (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone

(6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone (PubChem CID 122652894) has the molecular formula C18H10Cl3FO3S and a molecular weight of 431.70 g/mol. Its IUPAC name is (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone
PubChem CID122652894
Molecular FormulaC18H10Cl3FO3S
Molecular Weight431.70 g/mol
Exact Mass429.94
IUPAC Name(6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1Cl
InChIInChI=1S/C18H10Cl3FO3S/c1-25-18-10(20)6-8(7-11(18)21)13-4-5-14(26-13)17(24)15-9(19)2-3-12(23)16(15)22/h2-7,23H,1H3
InChIKeyLJMPWLXEXUGLHD-UHFFFAOYSA-N
XLogP6.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone?
The IUPAC name of (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone (CID 122652894) is (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone?
The canonical SMILES for (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone is COc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1Cl.
What is the InChIKey of (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone?
The InChIKey is LJMPWLXEXUGLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3FO3S/c1-25-18-10(20)6-8(7-11(18)21)13-4-5-14(26-13)17(24)15-9(19)2-3-12(23)16(15)22/h2-7,23H,1H3.
What are the key properties of (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone?
(6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone has a molecular weight of 431.70 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 122652894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).