propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate

C27H28O5S — CID 137364516

IUPACpropan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate
SMILESCOc1ccc(Sc2ccc(C(=O)c3ccc(OC(C)(C)C(=O)OC(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28O5S/c1-18(2)31-26(29)27(3,4)32-22-10-6-19(7-11-22)25(28)20-8-14-23(15-9-20)33-24-16-12-21(30-5)13-17-24/h6-18H,1-5H3
InChIKeyNRZFVJAHDSTBRA-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.19
Rot. Bonds9

About propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate

propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate (PubChem CID 137364516) has the molecular formula C27H28O5S and a molecular weight of 464.58 g/mol. Its IUPAC name is propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate
PubChem CID137364516
Molecular FormulaC27H28O5S
Molecular Weight464.58 g/mol
Exact Mass464.17
IUPAC Namepropan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate
SMILESCOc1ccc(Sc2ccc(C(=O)c3ccc(OC(C)(C)C(=O)OC(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28O5S/c1-18(2)31-26(29)27(3,4)32-22-10-6-19(7-11-22)25(28)20-8-14-23(15-9-20)33-24-16-12-21(30-5)13-17-24/h6-18H,1-5H3
InChIKeyNRZFVJAHDSTBRA-UHFFFAOYSA-N
XLogP6.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate (CID 137364516) is propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate is COc1ccc(Sc2ccc(C(=O)c3ccc(OC(C)(C)C(=O)OC(C)C)cc3)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate?
The InChIKey is NRZFVJAHDSTBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5S/c1-18(2)31-26(29)27(3,4)32-22-10-6-19(7-11-22)25(28)20-8-14-23(15-9-20)33-24-16-12-21(30-5)13-17-24/h6-18H,1-5H3.
What are the key properties of propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate?
propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate has a molecular weight of 464.58 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 137364516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).