1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene

C26H38ClOP — CID 156694182

IUPAC1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene
SMILESCCCCCCCc1ccccc1P(=O)(Cl)c1ccccc1CCCCCCC
InChIInChI=1S/C26H38ClOP/c1-3-5-7-9-11-17-23-19-13-15-21-25(23)29(27,28)26-22-16-14-20-24(26)18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18H2,1-2H3
InChIKeyBEIVWFILBMMAIM-UHFFFAOYSA-N
MW433.02 g/mol
LogP8.18
Rot. Bonds14

About 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene

1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene (PubChem CID 156694182) has the molecular formula C26H38ClOP and a molecular weight of 433.02 g/mol. Its IUPAC name is 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene.

Molecular Properties

Compound Name1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene
PubChem CID156694182
Molecular FormulaC26H38ClOP
Molecular Weight433.02 g/mol
Exact Mass432.23
IUPAC Name1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene
SMILESCCCCCCCc1ccccc1P(=O)(Cl)c1ccccc1CCCCCCC
InChIInChI=1S/C26H38ClOP/c1-3-5-7-9-11-17-23-19-13-15-21-25(23)29(27,28)26-22-16-14-20-24(26)18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18H2,1-2H3
InChIKeyBEIVWFILBMMAIM-UHFFFAOYSA-N
XLogP8.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-heptadecylphenyl)phosphonic acid
CID 23434842
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
2-dodecylphenol;phosphoric acid
CID 67396083
1-(chloromethyl)-2-decylbenzene
CID 14385709
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene?
The IUPAC name of 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene (CID 156694182) is 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene.
What is the SMILES notation for 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene?
The canonical SMILES for 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene is CCCCCCCc1ccccc1P(=O)(Cl)c1ccccc1CCCCCCC.
What is the InChIKey of 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene?
The InChIKey is BEIVWFILBMMAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClOP/c1-3-5-7-9-11-17-23-19-13-15-21-25(23)29(27,28)26-22-16-14-20-24(26)18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18H2,1-2H3.
What are the key properties of 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene?
1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene has a molecular weight of 433.02 g/mol, XLogP of 8.18, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene is sourced from PubChem (CID 156694182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).