4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol

C29H28ClNO — CID 136897175

IUPAC4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol
SMILESOc1ccc(Cl)cc1/C=N/c1ccc(C23C[C@@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1
InChIInChI=1S/C29H28ClNO/c30-25-8-11-27(32)22(13-25)18-31-26-9-6-24(7-10-26)29-16-20-12-21(17-29)15-28(14-20,19-29)23-4-2-1-3-5-23/h1-11,13,18,20-21,32H,12,14-17,19H2/b31-18+/t20-,21+,28?,29?
InChIKeyQDRKFOPNKWCRGX-TUKNDEIHSA-N
MW442.00 g/mol
LogP7.59
Rot. Bonds4

About 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol

4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol (PubChem CID 136897175) has the molecular formula C29H28ClNO and a molecular weight of 442.00 g/mol. Its IUPAC name is 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol
PubChem CID136897175
Molecular FormulaC29H28ClNO
Molecular Weight442.00 g/mol
Exact Mass441.19
IUPAC Name4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol
SMILESOc1ccc(Cl)cc1/C=N/c1ccc(C23C[C@@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1
InChIInChI=1S/C29H28ClNO/c30-25-8-11-27(32)22(13-25)18-31-26-9-6-24(7-10-26)29-16-20-12-21(17-29)15-28(14-20,19-29)23-4-2-1-3-5-23/h1-11,13,18,20-21,32H,12,14-17,19H2/b31-18+/t20-,21+,28?,29?
InChIKeyQDRKFOPNKWCRGX-TUKNDEIHSA-N
XLogP7.59
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol (CID 136897175) is 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol is Oc1ccc(Cl)cc1/C=N/c1ccc(C23C[C@@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1.
What is the InChIKey of 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol?
The InChIKey is QDRKFOPNKWCRGX-TUKNDEIHSA-N. The full InChI is InChI=1S/C29H28ClNO/c30-25-8-11-27(32)22(13-25)18-31-26-9-6-24(7-10-26)29-16-20-12-21(17-29)15-28(14-20,19-29)23-4-2-1-3-5-23/h1-11,13,18,20-21,32H,12,14-17,19H2/b31-18+/t20-,21+,28?,29?.
What are the key properties of 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol?
4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol has a molecular weight of 442.00 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol is sourced from PubChem (CID 136897175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).