(2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one

C21H23NO3 — CID 124548641

IUPAC(2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one
SMILESCOc1ccc(Oc2ccc(N/C=C3\CCCCCC3=O)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-24-18-11-13-20(14-12-18)25-19-9-7-17(8-10-19)22-15-16-5-3-2-4-6-21(16)23/h7-15,22H,2-6H2,1H3/b16-15+
InChIKeyXAVHTANKTLKVBO-FOCLMDBBSA-N
MW337.42 g/mol
LogP5.32
Rot. Bonds5

About (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one

(2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one (PubChem CID 124548641) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one
PubChem CID124548641
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one
SMILESCOc1ccc(Oc2ccc(N/C=C3\CCCCCC3=O)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-24-18-11-13-20(14-12-18)25-19-9-7-17(8-10-19)22-15-16-5-3-2-4-6-21(16)23/h7-15,22H,2-6H2,1H3/b16-15+
InChIKeyXAVHTANKTLKVBO-FOCLMDBBSA-N
XLogP5.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 3791641
2-[[4-[(2-oxocyclohexylidene)methylamino]anilino]methylidene]cyclohexan-1-one
CID 3847923
2-[(3-methoxyanilino)methylidene]cycloheptan-1-one
CID 3903364
2-[(4-ethoxyanilino)methylidene]cyclopentan-1-one
CID 3557517
2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one
CID 5153104
2-(anilinomethylidene)cycloheptan-1-one
CID 3677087
2-[(2,4-dimethoxyanilino)methylidene]cyclopentan-1-one
CID 4523453
4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid
CID 890959
2-[(3-methylanilino)methylidene]cycloheptan-1-one
CID 5226356
(2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one
CID 126182240
2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one
CID 3567357
N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide
CID 1104819

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one?
The IUPAC name of (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one (CID 124548641) is (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one.
What is the SMILES notation for (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one?
The canonical SMILES for (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one is COc1ccc(Oc2ccc(N/C=C3\CCCCCC3=O)cc2)cc1.
What is the InChIKey of (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one?
The InChIKey is XAVHTANKTLKVBO-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H23NO3/c1-24-18-11-13-20(14-12-18)25-19-9-7-17(8-10-19)22-15-16-5-3-2-4-6-21(16)23/h7-15,22H,2-6H2,1H3/b16-15+.
What are the key properties of (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one?
(2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one has a molecular weight of 337.42 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one is sourced from PubChem (CID 124548641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).