(2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one

C20H21NO2 — CID 126182240

IUPAC(2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one
SMILESC[C@@H]1CCC/C(=C/Nc2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C20H21NO2/c1-15-6-5-7-16(20(15)22)14-21-17-10-12-19(13-11-17)23-18-8-3-2-4-9-18/h2-4,8-15,21H,5-7H2,1H3/b16-14-/t15-/m1/s1
InChIKeyGBDZLQBCXSYETA-VZHUHSAUSA-N
MW307.39 g/mol
LogP5.16
Rot. Bonds4

About (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one

(2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one (PubChem CID 126182240) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one
PubChem CID126182240
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one
SMILESC[C@@H]1CCC/C(=C/Nc2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C20H21NO2/c1-15-6-5-7-16(20(15)22)14-21-17-10-12-19(13-11-17)23-18-8-3-2-4-9-18/h2-4,8-15,21H,5-7H2,1H3/b16-14-/t15-/m1/s1
InChIKeyGBDZLQBCXSYETA-VZHUHSAUSA-N
XLogP5.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one?
The IUPAC name of (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one (CID 126182240) is (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one?
The canonical SMILES for (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one is C[C@@H]1CCC/C(=C/Nc2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one?
The InChIKey is GBDZLQBCXSYETA-VZHUHSAUSA-N. The full InChI is InChI=1S/C20H21NO2/c1-15-6-5-7-16(20(15)22)14-21-17-10-12-19(13-11-17)23-18-8-3-2-4-9-18/h2-4,8-15,21H,5-7H2,1H3/b16-14-/t15-/m1/s1.
What are the key properties of (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one?
(2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one has a molecular weight of 307.39 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one is sourced from PubChem (CID 126182240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).