1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one

C32H29Cl2NO4 — CID 3802335

IUPAC1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one
SMILESCCN(CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H29Cl2NO4/c1-2-35(21-19-31(36)23-3-11-27(12-4-23)38-29-15-7-25(33)8-16-29)22-20-32(37)24-5-13-28(14-6-24)39-30-17-9-26(34)10-18-30/h3-18H,2,19-22H2,1H3
InChIKeyXSNDRTKOHIYZIW-UHFFFAOYSA-N
MW562.49 g/mol
LogP8.75
Rot. Bonds13

About 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one

1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one (PubChem CID 3802335) has the molecular formula C32H29Cl2NO4 and a molecular weight of 562.49 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one
PubChem CID3802335
Molecular FormulaC32H29Cl2NO4
Molecular Weight562.49 g/mol
Exact Mass561.15
IUPAC Name1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one
SMILESCCN(CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H29Cl2NO4/c1-2-35(21-19-31(36)23-3-11-27(12-4-23)38-29-15-7-25(33)8-16-29)22-20-32(37)24-5-13-28(14-6-24)39-30-17-9-26(34)10-18-30/h3-18H,2,19-22H2,1H3
InChIKeyXSNDRTKOHIYZIW-UHFFFAOYSA-N
XLogP8.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.49
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one?
The IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one (CID 3802335) is 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one is CCN(CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one?
The InChIKey is XSNDRTKOHIYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2NO4/c1-2-35(21-19-31(36)23-3-11-27(12-4-23)38-29-15-7-25(33)8-16-29)22-20-32(37)24-5-13-28(14-6-24)39-30-17-9-26(34)10-18-30/h3-18H,2,19-22H2,1H3.
What are the key properties of 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one?
1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one has a molecular weight of 562.49 g/mol, XLogP of 8.75, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)phenyl]-3-[[3-[4-(4-chlorophenoxy)phenyl]-3-oxopropyl]-ethylamino]propan-1-one is sourced from PubChem (CID 3802335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).