[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate

C28H29NO3S — CID 146700353

IUPAC[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
SMILESCCCCCCC(=NCOC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C28H29NO3S/c1-2-3-4-11-16-26(29-21-32-28(31)23-12-7-5-8-13-23)27(30)22-17-19-25(20-18-22)33-24-14-9-6-10-15-24/h5-10,12-15,17-20H,2-4,11,16,21H2,1H3
InChIKeyQTIMZJFXBFSERM-UHFFFAOYSA-N
MW459.61 g/mol
LogP7.25
Rot. Bonds12

About [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate

[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate (PubChem CID 146700353) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate.

Molecular Properties

Compound Name[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
PubChem CID146700353
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
SMILESCCCCCCC(=NCOC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C28H29NO3S/c1-2-3-4-11-16-26(29-21-32-28(31)23-12-7-5-8-13-23)27(30)22-17-19-25(20-18-22)33-24-14-9-6-10-15-24/h5-10,12-15,17-20H,2-4,11,16,21H2,1H3
InChIKeyQTIMZJFXBFSERM-UHFFFAOYSA-N
XLogP7.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
CID 143968424
ethyl 4-phenylsulfanylbenzoate
CID 15573904
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate
CID 123751351
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450

Frequently Asked Questions

What is the IUPAC name of [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate?
The IUPAC name of [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate (CID 146700353) is [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate.
What is the SMILES notation for [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate?
The canonical SMILES for [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate is CCCCCCC(=NCOC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate?
The InChIKey is QTIMZJFXBFSERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-2-3-4-11-16-26(29-21-32-28(31)23-12-7-5-8-13-23)27(30)22-17-19-25(20-18-22)33-24-14-9-6-10-15-24/h5-10,12-15,17-20H,2-4,11,16,21H2,1H3.
What are the key properties of [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate?
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate has a molecular weight of 459.61 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate is sourced from PubChem (CID 146700353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).