2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid

C25H25NO7S — CID 123237285

IUPAC2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
SMILESO=C(O)CC(CCCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O
InChIInChI=1S/C25H25NO7S/c27-21(4-1-3-19(25(31)32)15-23(28)29)5-2-14-33-22-12-8-18(9-13-22)24(30)17-6-10-20(11-7-17)26-16-34/h6-13,19H,1-5,14-15H2,(H,28,29)(H,31,32)
InChIKeyAQDNXZMMZSZNBU-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.73
Rot. Bonds15

About 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid

2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid (PubChem CID 123237285) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid.

Molecular Properties

Compound Name2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
PubChem CID123237285
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
SMILESO=C(O)CC(CCCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O
InChIInChI=1S/C25H25NO7S/c27-21(4-1-3-19(25(31)32)15-23(28)29)5-2-14-33-22-12-8-18(9-13-22)24(30)17-6-10-20(11-7-17)26-16-34/h6-13,19H,1-5,14-15H2,(H,28,29)(H,31,32)
InChIKeyAQDNXZMMZSZNBU-UHFFFAOYSA-N
XLogP4.73
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanamide
CID 157198973
methyl 7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptanoate
CID 152891758
2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
CID 71536965
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
CID 71536687
5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319659
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
2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid
CID 58071579
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
1-butoxy-4-isothiocyanatobenzene
CID 3496013
tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate
CID 86590645

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid?
The IUPAC name of 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid (CID 123237285) is 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid.
What is the SMILES notation for 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid?
The canonical SMILES for 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid is O=C(O)CC(CCCC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid?
The InChIKey is AQDNXZMMZSZNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7S/c27-21(4-1-3-19(25(31)32)15-23(28)29)5-2-14-33-22-12-8-18(9-13-22)24(30)17-6-10-20(11-7-17)26-16-34/h6-13,19H,1-5,14-15H2,(H,28,29)(H,31,32).
What are the key properties of 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid?
2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid has a molecular weight of 483.54 g/mol, XLogP of 4.73, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid is sourced from PubChem (CID 123237285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).