2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione

C17H13IO3 — CID 14959974

IUPAC2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione
SMILESCC1Oc2ccccc2C(=O)/C(=I/c2ccccc2)C1=O
InChIInChI=1S/C17H13IO3/c1-11-16(19)15(18-12-7-3-2-4-8-12)17(20)13-9-5-6-10-14(13)21-11/h2-11H,1H3
InChIKeyFTNKZNBUNVOOTE-UHFFFAOYSA-N
MW392.19 g/mol
LogP3.23
Rot. Bonds1

About 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione

2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione (PubChem CID 14959974) has the molecular formula C17H13IO3 and a molecular weight of 392.19 g/mol. Its IUPAC name is 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione.

Molecular Properties

Compound Name2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione
PubChem CID14959974
Molecular FormulaC17H13IO3
Molecular Weight392.19 g/mol
Exact Mass391.99
IUPAC Name2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione
SMILESCC1Oc2ccccc2C(=O)/C(=I/c2ccccc2)C1=O
InChIInChI=1S/C17H13IO3/c1-11-16(19)15(18-12-7-3-2-4-8-12)17(20)13-9-5-6-10-14(13)21-11/h2-11H,1H3
InChIKeyFTNKZNBUNVOOTE-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(phenyl-λ3-iodanylidene)chromene-2,4-dione
CID 101202383
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183
(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one
CID 15266075
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
(2S)-2-methyl-4H-chromen-3-one
CID 129362501
2,3-dimethyl-2H-chromen-4-ol
CID 18337475
3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
CID 3420665
2-ethenyl-3-methyl-2,3-dihydrochromen-4-one
CID 11008672
3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14713900
ethane;2-methyl-2,3-dihydrochromen-4-one
CID 142100013
(2S)-2-(4-methoxyphenyl)chromene-3,4-dione
CID 129410506
3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione
CID 141176159

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione?
The IUPAC name of 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione (CID 14959974) is 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione.
What is the SMILES notation for 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione?
The canonical SMILES for 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione is CC1Oc2ccccc2C(=O)/C(=I/c2ccccc2)C1=O.
What is the InChIKey of 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione?
The InChIKey is FTNKZNBUNVOOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IO3/c1-11-16(19)15(18-12-7-3-2-4-8-12)17(20)13-9-5-6-10-14(13)21-11/h2-11H,1H3.
What are the key properties of 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione?
2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione has a molecular weight of 392.19 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(phenyl-lambda3-iodanylidene)-1-benzoxepine-3,5-dione is sourced from PubChem (CID 14959974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).