4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one

C17H22INO4 — CID 163710033

IUPAC4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one
SMILESCOC1=CC(NC=C2CC(I)C=C(C)C2=O)CC(OC)=C1OC
InChIInChI=1S/C17H22INO4/c1-10-5-12(18)6-11(16(10)20)9-19-13-7-14(21-2)17(23-4)15(8-13)22-3/h5,7,9,12-13,19H,6,8H2,1-4H3
InChIKeyRMKLPYOFBLCUBR-UHFFFAOYSA-N
MW431.27 g/mol
LogP2.99
Rot. Bonds5

About 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one

4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one (PubChem CID 163710033) has the molecular formula C17H22INO4 and a molecular weight of 431.27 g/mol. Its IUPAC name is 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one
PubChem CID163710033
Molecular FormulaC17H22INO4
Molecular Weight431.27 g/mol
Exact Mass431.06
IUPAC Name4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one
SMILESCOC1=CC(NC=C2CC(I)C=C(C)C2=O)CC(OC)=C1OC
InChIInChI=1S/C17H22INO4/c1-10-5-12(18)6-11(16(10)20)9-19-13-7-14(21-2)17(23-4)15(8-13)22-3/h5,7,9,12-13,19H,6,8H2,1-4H3
InChIKeyRMKLPYOFBLCUBR-UHFFFAOYSA-N
XLogP2.99
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-sulfanylcyclopent-2-en-1-one
CID 18736371
2,6-dimethoxy-4-methylcyclohexa-2,5-dien-1-one
CID 142171284
4-methoxy-5-methyl-2-(2-phenylethyl)-2,3-dihydropyran-6-one
CID 122677486
(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
CID 177209419
2,3-dimethoxy-5,6-dioxocyclohexa-1,3-diene-1-carbaldehyde
CID 101141525
(2R)-4-methoxy-5-methyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 163190912
3-methoxy-1,2,5-trimethylcyclohexa-1,3-diene
CID 19956540
4-hydroxy-3-methoxy-2-methylcyclopent-2-en-1-one
CID 4083064
2-iodo-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 135008418
4-[(2Z)-2-[(5R)-3,5-dimethyl-2-oxocyclohex-3-en-1-ylidene]ethyl]piperidine-2,6-dione
CID 163114502
2-ethyl-6-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 142171277
2,3-dimethoxycyclohex-2-en-1-one
CID 130030041

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one?
The IUPAC name of 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one (CID 163710033) is 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one.
What is the SMILES notation for 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one?
The canonical SMILES for 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one is COC1=CC(NC=C2CC(I)C=C(C)C2=O)CC(OC)=C1OC.
What is the InChIKey of 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one?
The InChIKey is RMKLPYOFBLCUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO4/c1-10-5-12(18)6-11(16(10)20)9-19-13-7-14(21-2)17(23-4)15(8-13)22-3/h5,7,9,12-13,19H,6,8H2,1-4H3.
What are the key properties of 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one?
4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one has a molecular weight of 431.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-6-[[(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]methylidene]cyclohex-2-en-1-one is sourced from PubChem (CID 163710033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).