butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen

C25H165ClO4 — CID 157289500

IUPACbutan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen
SMILESCCC(C)OC(=O)C(C)(CC)Oc1ccc(C(=O)c2cc(C)c(Cl)c(C)c2)c(C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H31ClO4.67H2/c1-8-18(6)29-24(28)25(7,9-2)30-20-10-11-21(15(3)14-20)23(27)19-12-16(4)22(26)17(5)13-19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-14,18H,8-9H2,1-7H3;67*1H
InChIKeyBAQDWXOAWMXBKE-UHFFFAOYSA-N
MW566.04 g/mol
LogP22.87
Rot. Bonds8

About butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen

butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen (PubChem CID 157289500) has the molecular formula C25H165ClO4 and a molecular weight of 566.04 g/mol. Its IUPAC name is butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen.

Molecular Properties

Compound Namebutan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen
PubChem CID157289500
Molecular FormulaC25H165ClO4
Molecular Weight566.04 g/mol
Exact Mass565.24
IUPAC Namebutan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen
SMILESCCC(C)OC(=O)C(C)(CC)Oc1ccc(C(=O)c2cc(C)c(Cl)c(C)c2)c(C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H31ClO4.67H2/c1-8-18(6)29-24(28)25(7,9-2)30-20-10-11-21(15(3)14-20)23(27)19-12-16(4)22(26)17(5)13-19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-14,18H,8-9H2,1-7H3;67*1H
InChIKeyBAQDWXOAWMXBKE-UHFFFAOYSA-N
XLogP22.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.04
LogP ≤ 522.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen?
The IUPAC name of butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen (CID 157289500) is butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen.
What is the SMILES notation for butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen?
The canonical SMILES for butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen is CCC(C)OC(=O)C(C)(CC)Oc1ccc(C(=O)c2cc(C)c(Cl)c(C)c2)c(C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen?
The InChIKey is BAQDWXOAWMXBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO4.67H2/c1-8-18(6)29-24(28)25(7,9-2)30-20-10-11-21(15(3)14-20)23(27)19-12-16(4)22(26)17(5)13-19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-14,18H,8-9H2,1-7H3;67*1H.
What are the key properties of butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen?
butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen has a molecular weight of 566.04 g/mol, XLogP of 22.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen is sourced from PubChem (CID 157289500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).