(1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one

C26H26ClNO2 — CID 66684728

IUPAC(1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2/C(=N/C)C1
InChIInChI=1S/C26H26ClNO2/c1-3-14-4-5-16(15-6-9-18(27)10-7-15)12-20(14)24-25(29)22-17-8-11-19(21(13-17)28-2)23(22)26(24)30/h4-7,9-10,12,17,19,22-23,30H,3,8,11,13H2,1-2H3/b28-21+/t17-,19+,22+,23-/m1/s1
InChIKeyJCQAFTUPBFNUCF-QNFLRLLTSA-N
MW419.95 g/mol
LogP6.15
Rot. Bonds3

About (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one

(1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 66684728) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID66684728
Molecular FormulaC26H26ClNO2
Molecular Weight419.95 g/mol
Exact Mass419.17
IUPAC Name(1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2/C(=N/C)C1
InChIInChI=1S/C26H26ClNO2/c1-3-14-4-5-16(15-6-9-18(27)10-7-15)12-20(14)24-25(29)22-17-8-11-19(21(13-17)28-2)23(22)26(24)30/h4-7,9-10,12,17,19,22-23,30H,3,8,11,13H2,1-2H3/b28-21+/t17-,19+,22+,23-/m1/s1
InChIKeyJCQAFTUPBFNUCF-QNFLRLLTSA-N
XLogP6.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one (CID 66684728) is (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one is CCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2/C(=N/C)C1.
What is the InChIKey of (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is JCQAFTUPBFNUCF-QNFLRLLTSA-N. The full InChI is InChI=1S/C26H26ClNO2/c1-3-14-4-5-16(15-6-9-18(27)10-7-15)12-20(14)24-25(29)22-17-8-11-19(21(13-17)28-2)23(22)26(24)30/h4-7,9-10,12,17,19,22-23,30H,3,8,11,13H2,1-2H3/b28-21+/t17-,19+,22+,23-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one?
(1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 419.95 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 66684728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).