1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one

C27H34Cl2O4 — CID 3089111

IUPAC1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(C(C)(C)c2ccc(OCC(=O)C(C)(C)C)c(Cl)c2)cc1Cl
InChIInChI=1S/C27H34Cl2O4/c1-25(2,3)23(30)15-32-21-11-9-17(13-19(21)28)27(7,8)18-10-12-22(20(29)14-18)33-16-24(31)26(4,5)6/h9-14H,15-16H2,1-8H3
InChIKeyKBYLIVZFQMRIDQ-UHFFFAOYSA-N
MW493.47 g/mol
LogP7.31
Rot. Bonds8

About 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one

1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one (PubChem CID 3089111) has the molecular formula C27H34Cl2O4 and a molecular weight of 493.47 g/mol. Its IUPAC name is 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one
PubChem CID3089111
Molecular FormulaC27H34Cl2O4
Molecular Weight493.47 g/mol
Exact Mass492.18
IUPAC Name1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(C(C)(C)c2ccc(OCC(=O)C(C)(C)C)c(Cl)c2)cc1Cl
InChIInChI=1S/C27H34Cl2O4/c1-25(2,3)23(30)15-32-21-11-9-17(13-19(21)28)27(7,8)18-10-12-22(20(29)14-18)33-16-24(31)26(4,5)6/h9-14H,15-16H2,1-8H3
InChIKeyKBYLIVZFQMRIDQ-UHFFFAOYSA-N
XLogP7.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one (CID 3089111) is 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1ccc(C(C)(C)c2ccc(OCC(=O)C(C)(C)C)c(Cl)c2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is KBYLIVZFQMRIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2O4/c1-25(2,3)23(30)15-32-21-11-9-17(13-19(21)28)27(7,8)18-10-12-22(20(29)14-18)33-16-24(31)26(4,5)6/h9-14H,15-16H2,1-8H3.
What are the key properties of 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one?
1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 493.47 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 3089111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).