1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one

C26H26Cl2O5S — CID 167644644

IUPAC1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one
SMILESCOc1ccc(Oc2c(Cl)cc(C(=O)CCc3ccc(S(C)(=O)=O)cc3)cc2Cl)cc1C(C)C
InChIInChI=1S/C26H26Cl2O5S/c1-16(2)21-15-19(8-12-25(21)32-3)33-26-22(27)13-18(14-23(26)28)24(29)11-7-17-5-9-20(10-6-17)34(4,30)31/h5-6,8-10,12-16H,7,11H2,1-4H3
InChIKeyPRKKXIZPNJXFOR-UHFFFAOYSA-N
MW521.46 g/mol
LogP7.14
Rot. Bonds9

About 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one

1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one (PubChem CID 167644644) has the molecular formula C26H26Cl2O5S and a molecular weight of 521.46 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one
PubChem CID167644644
Molecular FormulaC26H26Cl2O5S
Molecular Weight521.46 g/mol
Exact Mass520.09
IUPAC Name1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one
SMILESCOc1ccc(Oc2c(Cl)cc(C(=O)CCc3ccc(S(C)(=O)=O)cc3)cc2Cl)cc1C(C)C
InChIInChI=1S/C26H26Cl2O5S/c1-16(2)21-15-19(8-12-25(21)32-3)33-26-22(27)13-18(14-23(26)28)24(29)11-7-17-5-9-20(10-6-17)34(4,30)31/h5-6,8-10,12-16H,7,11H2,1-4H3
InChIKeyPRKKXIZPNJXFOR-UHFFFAOYSA-N
XLogP7.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-methylsulfonylbenzamide
CID 165166271
3-(4-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784513
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
3-(4-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 31948443
2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid
CID 87561762
3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 167634205
1-(4-bromo-3-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974360
N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide
CID 155781809
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 133219385
3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate
CID 167607980
2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 25180784
2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide
CID 155781904

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one (CID 167644644) is 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one is COc1ccc(Oc2c(Cl)cc(C(=O)CCc3ccc(S(C)(=O)=O)cc3)cc2Cl)cc1C(C)C.
What is the InChIKey of 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one?
The InChIKey is PRKKXIZPNJXFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2O5S/c1-16(2)21-15-19(8-12-25(21)32-3)33-26-22(27)13-18(14-23(26)28)24(29)11-7-17-5-9-20(10-6-17)34(4,30)31/h5-6,8-10,12-16H,7,11H2,1-4H3.
What are the key properties of 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one?
1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one has a molecular weight of 521.46 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 167644644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).