1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one

C25H32Cl2O7 — CID 141161377

IUPAC1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one
SMILESCOc1cc(OC)c(C(Cl)CCC(=O)CCC(Cl)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C25H32Cl2O7/c1-29-16-11-20(31-3)24(21(12-16)32-4)18(26)9-7-15(28)8-10-19(27)25-22(33-5)13-17(30-2)14-23(25)34-6/h11-14,18-19H,7-10H2,1-6H3
InChIKeyCRDVFUUAFYCDTN-UHFFFAOYSA-N
MW515.43 g/mol
LogP6.13
Rot. Bonds14

About 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one

1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one (PubChem CID 141161377) has the molecular formula C25H32Cl2O7 and a molecular weight of 515.43 g/mol. Its IUPAC name is 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one.

Molecular Properties

Compound Name1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one
PubChem CID141161377
Molecular FormulaC25H32Cl2O7
Molecular Weight515.43 g/mol
Exact Mass514.15
IUPAC Name1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one
SMILESCOc1cc(OC)c(C(Cl)CCC(=O)CCC(Cl)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C25H32Cl2O7/c1-29-16-11-20(31-3)24(21(12-16)32-4)18(26)9-7-15(28)8-10-19(27)25-22(33-5)13-17(30-2)14-23(25)34-6/h11-14,18-19H,7-10H2,1-6H3
InChIKeyCRDVFUUAFYCDTN-UHFFFAOYSA-N
XLogP6.13
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one?
The IUPAC name of 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one (CID 141161377) is 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one.
What is the SMILES notation for 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one?
The canonical SMILES for 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one is COc1cc(OC)c(C(Cl)CCC(=O)CCC(Cl)c2c(OC)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one?
The InChIKey is CRDVFUUAFYCDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2O7/c1-29-16-11-20(31-3)24(21(12-16)32-4)18(26)9-7-15(28)8-10-19(27)25-22(33-5)13-17(30-2)14-23(25)34-6/h11-14,18-19H,7-10H2,1-6H3.
What are the key properties of 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one?
1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one has a molecular weight of 515.43 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one is sourced from PubChem (CID 141161377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).