2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one

C20H21NO3 — CID 3791641

IUPAC2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
SMILESCOc1cccc(Oc2ccc(NC=C3CCCCC3=O)cc2)c1
InChIInChI=1S/C20H21NO3/c1-23-18-6-4-7-19(13-18)24-17-11-9-16(10-12-17)21-14-15-5-2-3-8-20(15)22/h4,6-7,9-14,21H,2-3,5,8H2,1H3
InChIKeyNIYKSQYRRHWEQF-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.93
Rot. Bonds5

About 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one

2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one (PubChem CID 3791641) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
PubChem CID3791641
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
SMILESCOc1cccc(Oc2ccc(NC=C3CCCCC3=O)cc2)c1
InChIInChI=1S/C20H21NO3/c1-23-18-6-4-7-19(13-18)24-17-11-9-16(10-12-17)21-14-15-5-2-3-8-20(15)22/h4,6-7,9-14,21H,2-3,5,8H2,1H3
InChIKeyNIYKSQYRRHWEQF-UHFFFAOYSA-N
XLogP4.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.93
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

(2Z)-2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 2190486
(2E)-2-[[4-(4-methoxyphenoxy)anilino]methylidene]cycloheptan-1-one
CID 124548641
2-[(3-methoxyanilino)methylidene]cycloheptan-1-one
CID 3903364
2-[[4-[(2-oxocyclohexylidene)methylamino]anilino]methylidene]cyclohexan-1-one
CID 3847923
2-[(2,4-dimethoxyanilino)methylidene]cycloheptan-1-one
CID 5153104
2-[(2,4-dimethoxyanilino)methylidene]cyclopentan-1-one
CID 4523453
2-[(4-ethoxyanilino)methylidene]cyclopentan-1-one
CID 3557517
2-(anilinomethylidene)cycloheptan-1-one
CID 3677087
1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491
2-[(3-methylanilino)methylidene]cycloheptan-1-one
CID 5226356
(2R,6Z)-2-methyl-6-[(4-phenoxyanilino)methylidene]cyclohexan-1-one
CID 126182240
(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one
CID 68642997

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one?
The IUPAC name of 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one (CID 3791641) is 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one is COc1cccc(Oc2ccc(NC=C3CCCCC3=O)cc2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one?
The InChIKey is NIYKSQYRRHWEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-23-18-6-4-7-19(13-18)24-17-11-9-16(10-12-17)21-14-15-5-2-3-8-20(15)22/h4,6-7,9-14,21H,2-3,5,8H2,1H3.
What are the key properties of 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one?
2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one has a molecular weight of 323.39 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one is sourced from PubChem (CID 3791641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).