propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate

C27H28O4S — CID 137364514

IUPACpropan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate
SMILESCc1ccc(Sc2ccc(C(=O)c3ccc(OC(C)(C)C(=O)OC(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28O4S/c1-18(2)30-26(29)27(4,5)31-22-12-8-20(9-13-22)25(28)21-10-16-24(17-11-21)32-23-14-6-19(3)7-15-23/h6-18H,1-5H3
InChIKeyIQAUOCMBDAOYDS-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.49
Rot. Bonds8

About propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate

propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate (PubChem CID 137364514) has the molecular formula C27H28O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate
PubChem CID137364514
Molecular FormulaC27H28O4S
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Namepropan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate
SMILESCc1ccc(Sc2ccc(C(=O)c3ccc(OC(C)(C)C(=O)OC(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28O4S/c1-18(2)30-26(29)27(4,5)31-22-12-8-20(9-13-22)25(28)21-10-16-24(17-11-21)32-23-14-6-19(3)7-15-23/h6-18H,1-5H3
InChIKeyIQAUOCMBDAOYDS-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate?
The IUPAC name of propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate (CID 137364514) is propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate.
What is the SMILES notation for propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate?
The canonical SMILES for propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate is Cc1ccc(Sc2ccc(C(=O)c3ccc(OC(C)(C)C(=O)OC(C)C)cc3)cc2)cc1.
What is the InChIKey of propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate?
The InChIKey is IQAUOCMBDAOYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4S/c1-18(2)30-26(29)27(4,5)31-22-12-8-20(9-13-22)25(28)21-10-16-24(17-11-21)32-23-14-6-19(3)7-15-23/h6-18H,1-5H3.
What are the key properties of propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate?
propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate has a molecular weight of 448.58 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate is sourced from PubChem (CID 137364514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).