5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one

C24H28Cl2O4 — CID 139956007

IUPAC5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESO=C(CCCCl)COCc1cccc(-c2cccc(COCC(=O)CCCCl)c2)c1
InChIInChI=1S/C24H28Cl2O4/c25-11-3-9-23(27)17-29-15-19-5-1-7-21(13-19)22-8-2-6-20(14-22)16-30-18-24(28)10-4-12-26/h1-2,5-8,13-14H,3-4,9-12,15-18H2
InChIKeyXGPWJYHPAAQDTA-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.56
Rot. Bonds15

About 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one

5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one (PubChem CID 139956007) has the molecular formula C24H28Cl2O4 and a molecular weight of 451.39 g/mol. Its IUPAC name is 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one
PubChem CID139956007
Molecular FormulaC24H28Cl2O4
Molecular Weight451.39 g/mol
Exact Mass450.14
IUPAC Name5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESO=C(CCCCl)COCc1cccc(-c2cccc(COCC(=O)CCCCl)c2)c1
InChIInChI=1S/C24H28Cl2O4/c25-11-3-9-23(27)17-29-15-19-5-1-7-21(13-19)22-8-2-6-20(14-22)16-30-18-24(28)10-4-12-26/h1-2,5-8,13-14H,3-4,9-12,15-18H2
InChIKeyXGPWJYHPAAQDTA-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one?
The IUPAC name of 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one (CID 139956007) is 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one.
What is the SMILES notation for 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one?
The canonical SMILES for 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one is O=C(CCCCl)COCc1cccc(-c2cccc(COCC(=O)CCCCl)c2)c1.
What is the InChIKey of 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one?
The InChIKey is XGPWJYHPAAQDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2O4/c25-11-3-9-23(27)17-29-15-19-5-1-7-21(13-19)22-8-2-6-20(14-22)16-30-18-24(28)10-4-12-26/h1-2,5-8,13-14H,3-4,9-12,15-18H2.
What are the key properties of 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one?
5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one has a molecular weight of 451.39 g/mol, XLogP of 5.56, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one is sourced from PubChem (CID 139956007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).