1-chloro-1,1,3,3-tetraphenylpentan-2-one

C29H25ClO — CID 172999770

IUPAC1-chloro-1,1,3,3-tetraphenylpentan-2-one
SMILESCCC(C(=O)C(Cl)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25ClO/c1-2-28(23-15-7-3-8-16-23,24-17-9-4-10-18-24)27(31)29(30,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,2H2,1H3
InChIKeyQFBVTEMRLDRXIQ-UHFFFAOYSA-N
MW424.97 g/mol
LogP7.13
Rot. Bonds7

About 1-chloro-1,1,3,3-tetraphenylpentan-2-one

1-chloro-1,1,3,3-tetraphenylpentan-2-one (PubChem CID 172999770) has the molecular formula C29H25ClO and a molecular weight of 424.97 g/mol. Its IUPAC name is 1-chloro-1,1,3,3-tetraphenylpentan-2-one.

Molecular Properties

Compound Name1-chloro-1,1,3,3-tetraphenylpentan-2-one
PubChem CID172999770
Molecular FormulaC29H25ClO
Molecular Weight424.97 g/mol
Exact Mass424.16
IUPAC Name1-chloro-1,1,3,3-tetraphenylpentan-2-one
SMILESCCC(C(=O)C(Cl)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25ClO/c1-2-28(23-15-7-3-8-16-23,24-17-9-4-10-18-24)27(31)29(30,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,2H2,1H3
InChIKeyQFBVTEMRLDRXIQ-UHFFFAOYSA-N
XLogP7.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-phenylbutanoyl chloride
CID 174602040
2-chloro-1,2,2-triphenylethanone
CID 11301235
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
2-chlorobutan-2-ylbenzene;ethane
CID 123404536
2-(dichloroamino)-2-phenylbutanoic acid
CID 87554429
4-ethyl-4-phenylhexan-3-one
CID 63083231
2-(2-chloro-2,2-diphenylacetyl)oxyethyl-diethylazanium
CID 86308486
3-phenylpentan-3-ylstibane
CID 173061066
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1,3,3-tetraphenylpentan-2-one?
The IUPAC name of 1-chloro-1,1,3,3-tetraphenylpentan-2-one (CID 172999770) is 1-chloro-1,1,3,3-tetraphenylpentan-2-one.
What is the SMILES notation for 1-chloro-1,1,3,3-tetraphenylpentan-2-one?
The canonical SMILES for 1-chloro-1,1,3,3-tetraphenylpentan-2-one is CCC(C(=O)C(Cl)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-chloro-1,1,3,3-tetraphenylpentan-2-one?
The InChIKey is QFBVTEMRLDRXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClO/c1-2-28(23-15-7-3-8-16-23,24-17-9-4-10-18-24)27(31)29(30,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,2H2,1H3.
What are the key properties of 1-chloro-1,1,3,3-tetraphenylpentan-2-one?
1-chloro-1,1,3,3-tetraphenylpentan-2-one has a molecular weight of 424.97 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1,3,3-tetraphenylpentan-2-one is sourced from PubChem (CID 172999770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).