4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one

C19H23NO2 — CID 12729570

IUPAC4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
SMILESCOc1ccc(N=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc1
InChIInChI=1S/C19H23NO2/c1-12(2)17-10-15(11-18(13(3)4)19(17)21)20-14-6-8-16(22-5)9-7-14/h6-13H,1-5H3
InChIKeyFEUAPOUVCVQSMZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.52
Rot. Bonds4

About 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one

4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one (PubChem CID 12729570) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
PubChem CID12729570
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
SMILESCOc1ccc(N=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc1
InChIInChI=1S/C19H23NO2/c1-12(2)17-10-15(11-18(13(3)4)19(17)21)20-14-6-8-16(22-5)9-7-14/h6-13H,1-5H3
InChIKeyFEUAPOUVCVQSMZ-UHFFFAOYSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 137292283
2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135411286
5-ethyl-2-(4-methoxyphenyl)imino-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione
CID 135589695
[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
CID 6527509
(4-methoxyphenyl) nitrite
CID 118559618
(4-methoxyphenyl)-methyldiazene
CID 20589170
6-(4-methoxyphenyl)iminoquinoxaline-5,8-dione
CID 57270509
(4-methoxyphenyl) N-[4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl]carbamate
CID 91712274
4-[(4-methoxyphenyl)iminomethyl]-1,2-dihydropyrazol-3-one
CID 4295451
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
3-(4-methoxyphenyl)imino-7-methyl-1H-indol-2-one
CID 135449508
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 5396574

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one (CID 12729570) is 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one is COc1ccc(N=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The InChIKey is FEUAPOUVCVQSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-12(2)17-10-15(11-18(13(3)4)19(17)21)20-14-6-8-16(22-5)9-7-14/h6-13H,1-5H3.
What are the key properties of 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one has a molecular weight of 297.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12729570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).