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

C18H10Cl2F2O3S — CID 122652998

IUPAC[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIInChI=1S/C18H10Cl2F2O3S/c1-25-18-9(19)6-8(7-10(18)20)13-4-5-14(26-13)17(24)15-11(21)2-3-12(23)16(15)22/h2-7,23H,1H3
InChIKeyNCJZQXPZUHLUSP-UHFFFAOYSA-N
MW415.24 g/mol
LogP5.95
Rot. Bonds4

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

[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (PubChem CID 122652998) has the molecular formula C18H10Cl2F2O3S and a molecular weight of 415.24 g/mol. Its IUPAC name is [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
PubChem CID122652998
Molecular FormulaC18H10Cl2F2O3S
Molecular Weight415.24 g/mol
Exact Mass413.97
IUPAC Name[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIInChI=1S/C18H10Cl2F2O3S/c1-25-18-9(19)6-8(7-10(18)20)13-4-5-14(26-13)17(24)15-11(21)2-3-12(23)16(15)22/h2-7,23H,1H3
InChIKeyNCJZQXPZUHLUSP-UHFFFAOYSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.24
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone (CID 122652998) is [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone is COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl.
What is the InChIKey of [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
The InChIKey is NCJZQXPZUHLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F2O3S/c1-25-18-9(19)6-8(7-10(18)20)13-4-5-14(26-13)17(24)15-11(21)2-3-12(23)16(15)22/h2-7,23H,1H3.
What are the key properties of [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone?
[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone has a molecular weight of 415.24 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 122652998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).