7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide

C21H20N2O4S — CID 157198973

IUPAC7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
SMILESNC(=O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C21H20N2O4S/c22-20(25)12-9-18(24)2-1-13-27-19-10-5-16(6-11-19)21(26)15-3-7-17(8-4-15)23-14-28/h3-8,10-11H,1-2,9,12-13H2,(H2,22,25)
InChIKeyVQKIFJPRARKNAV-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.65
Rot. Bonds11

About 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide

7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide (PubChem CID 157198973) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide.

Molecular Properties

Compound Name7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
PubChem CID157198973
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
SMILESNC(=O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C21H20N2O4S/c22-20(25)12-9-18(24)2-1-13-27-19-10-5-16(6-11-19)21(26)15-3-7-17(8-4-15)23-14-28/h3-8,10-11H,1-2,9,12-13H2,(H2,22,25)
InChIKeyVQKIFJPRARKNAV-UHFFFAOYSA-N
XLogP3.65
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid
CID 157205772
methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
CID 152891758
2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
CID 123237285
5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319659
1-butoxy-4-isothiocyanatobenzene
CID 3496013
5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
CID 89471609
3-[4-(4-isocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoic acid;methyl 2-[4-(4-isocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isocyanatobenzoyl)phenoxy]propanoate;methyl 2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetate;methyl 4-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate;methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]propanoate
CID 162245326
4-(4-fluorophenoxy)butanamide
CID 43244704
5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319658
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
4-isothiocyanatobenzohydrazide
CID 119085810

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide?
The IUPAC name of 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide (CID 157198973) is 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide.
What is the SMILES notation for 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide?
The canonical SMILES for 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide is NC(=O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide?
The InChIKey is VQKIFJPRARKNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c22-20(25)12-9-18(24)2-1-13-27-19-10-5-16(6-11-19)21(26)15-3-7-17(8-4-15)23-14-28/h3-8,10-11H,1-2,9,12-13H2,(H2,22,25).
What are the key properties of 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide?
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide has a molecular weight of 396.47 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide is sourced from PubChem (CID 157198973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).