propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate

C20H21ClO4 — CID 153490802

IUPACpropan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate
SMILESCCC(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C20H21ClO4/c1-4-18(20(23)24-13(2)3)25-17-11-7-15(8-12-17)19(22)14-5-9-16(21)10-6-14/h5-13,18H,4H2,1-3H3
InChIKeyKVBKIHXMPLAKGH-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.68
Rot. Bonds7

About propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate

propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate (PubChem CID 153490802) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate
PubChem CID153490802
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Namepropan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate
SMILESCCC(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C20H21ClO4/c1-4-18(20(23)24-13(2)3)25-17-11-7-15(8-12-17)19(22)14-5-9-16(21)10-6-14/h5-13,18H,4H2,1-3H3
InChIKeyKVBKIHXMPLAKGH-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate?
The IUPAC name of propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate (CID 153490802) is propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate.
What is the SMILES notation for propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate?
The canonical SMILES for propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate is CCC(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate?
The InChIKey is KVBKIHXMPLAKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-4-18(20(23)24-13(2)3)25-17-11-7-15(8-12-17)19(22)14-5-9-16(21)10-6-14/h5-13,18H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate?
propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate has a molecular weight of 360.84 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate is sourced from PubChem (CID 153490802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).