CID 102307966

C27H36NO — CID 102307966

IUPAC—
SMILESCC(C)(C)c1cc(C(C)(C)C)c(N([O])CC#Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H36NO/c1-25(2,3)21-18-22(26(4,5)6)24(23(19-21)27(7,8)9)28(29)17-13-16-20-14-11-10-12-15-20/h10-12,14-15,18-19H,17H2,1-9H3
InChIKeyHWCFDVKXUMEWJZ-UHFFFAOYSA-N
MW390.59 g/mol
LogP6.78
Rot. Bonds2

About CID 102307966

CID 102307966 (PubChem CID 102307966) has the molecular formula C27H36NO and a molecular weight of 390.59 g/mol.

Molecular Properties

Compound NameCID 102307966
PubChem CID102307966
Molecular FormulaC27H36NO
Molecular Weight390.59 g/mol
Exact Mass390.28
IUPAC Name—
SMILESCC(C)(C)c1cc(C(C)(C)C)c(N([O])CC#Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H36NO/c1-25(2,3)21-18-22(26(4,5)6)24(23(19-21)27(7,8)9)28(29)17-13-16-20-14-11-10-12-15-20/h10-12,14-15,18-19H,17H2,1-9H3
InChIKeyHWCFDVKXUMEWJZ-UHFFFAOYSA-N
XLogP6.78
TPSA23.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 102307966?
The IUPAC name of CID 102307966 (CID 102307966) is not available.
What is the SMILES notation for CID 102307966?
The canonical SMILES for CID 102307966 is CC(C)(C)c1cc(C(C)(C)C)c(N([O])CC#Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of CID 102307966?
The InChIKey is HWCFDVKXUMEWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36NO/c1-25(2,3)21-18-22(26(4,5)6)24(23(19-21)27(7,8)9)28(29)17-13-16-20-14-11-10-12-15-20/h10-12,14-15,18-19H,17H2,1-9H3.
What are the key properties of CID 102307966?
CID 102307966 has a molecular weight of 390.59 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102307966 is sourced from PubChem (CID 102307966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).