7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid

C21H19NO5S — CID 157205772

IUPAC7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid
SMILESO=C(O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C21H19NO5S/c23-18(9-12-20(24)25)2-1-13-27-19-10-5-16(6-11-19)21(26)15-3-7-17(8-4-15)22-14-28/h3-8,10-11H,1-2,9,12-13H2,(H,24,25)
InChIKeyKWRHOFYIDLJEIA-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.24
Rot. Bonds11

About 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid

7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid (PubChem CID 157205772) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid.

Molecular Properties

Compound Name7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid
PubChem CID157205772
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid
SMILESO=C(O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C21H19NO5S/c23-18(9-12-20(24)25)2-1-13-27-19-10-5-16(6-11-19)21(26)15-3-7-17(8-4-15)22-14-28/h3-8,10-11H,1-2,9,12-13H2,(H,24,25)
InChIKeyKWRHOFYIDLJEIA-UHFFFAOYSA-N
XLogP4.24
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.24
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-oxoheptanamide
CID 157198973
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
2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
CID 71536965
1-butoxy-4-isothiocyanatobenzene
CID 3496013
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
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
CID 71536687
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319658
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid?
The IUPAC name of 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid (CID 157205772) is 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid.
What is the SMILES notation for 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid?
The canonical SMILES for 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid is O=C(O)CCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid?
The InChIKey is KWRHOFYIDLJEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-18(9-12-20(24)25)2-1-13-27-19-10-5-16(6-11-19)21(26)15-3-7-17(8-4-15)22-14-28/h3-8,10-11H,1-2,9,12-13H2,(H,24,25).
What are the key properties of 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid?
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.24, 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-oxoheptanoic acid is sourced from PubChem (CID 157205772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).