CID 157352801

C36H51ClF2O5 — CID 157352801

IUPAC—
SMILESCCCCOc1cc(CCl)ccc1-c1cc(OC)ccc1F.CCCCOc1cc(CO)ccc1-c1cc(OC)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C18H20ClFO2.C18H21FO3.5H2/c1-3-4-9-22-18-10-13(12-19)5-7-15(18)16-11-14(21-2)6-8-17(16)20;1-3-4-9-22-18-10-13(12-20)5-7-15(18)16-11-14(21-2)6-8-17(16)19;;;;;/h5-8,10-11H,3-4,9,12H2,1-2H3;5-8,10-11,20H,3-4,9,12H2,1-2H3;5*1H/i;;4*1+2T;1+2
InChIKeyBHSRAOJVLPHQJE-XREVDEDMSA-N
MW655.32 g/mol
LogP10.82
Rot. Bonds14

About CID 157352801

CID 157352801 (PubChem CID 157352801) has the molecular formula C36H51ClF2O5 and a molecular weight of 655.32 g/mol.

Molecular Properties

Compound NameCID 157352801
PubChem CID157352801
Molecular FormulaC36H51ClF2O5
Molecular Weight655.32 g/mol
Exact Mass654.41
IUPAC Name—
SMILESCCCCOc1cc(CCl)ccc1-c1cc(OC)ccc1F.CCCCOc1cc(CO)ccc1-c1cc(OC)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C18H20ClFO2.C18H21FO3.5H2/c1-3-4-9-22-18-10-13(12-19)5-7-15(18)16-11-14(21-2)6-8-17(16)20;1-3-4-9-22-18-10-13(12-20)5-7-15(18)16-11-14(21-2)6-8-17(16)19;;;;;/h5-8,10-11H,3-4,9,12H2,1-2H3;5-8,10-11,20H,3-4,9,12H2,1-2H3;5*1H/i;;4*1+2T;1+2
InChIKeyBHSRAOJVLPHQJE-XREVDEDMSA-N
XLogP10.82
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.32
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157352801?
The IUPAC name of CID 157352801 (CID 157352801) is not available.
What is the SMILES notation for CID 157352801?
The canonical SMILES for CID 157352801 is CCCCOc1cc(CCl)ccc1-c1cc(OC)ccc1F.CCCCOc1cc(CO)ccc1-c1cc(OC)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 157352801?
The InChIKey is BHSRAOJVLPHQJE-XREVDEDMSA-N. The full InChI is InChI=1S/C18H20ClFO2.C18H21FO3.5H2/c1-3-4-9-22-18-10-13(12-19)5-7-15(18)16-11-14(21-2)6-8-17(16)20;1-3-4-9-22-18-10-13(12-20)5-7-15(18)16-11-14(21-2)6-8-17(16)19;;;;;/h5-8,10-11H,3-4,9,12H2,1-2H3;5-8,10-11,20H,3-4,9,12H2,1-2H3;5*1H/i;;4*1+2T;1+2.
What are the key properties of CID 157352801?
CID 157352801 has a molecular weight of 655.32 g/mol, XLogP of 10.82, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157352801 is sourced from PubChem (CID 157352801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).