[(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate

C29H23NO4S — CID 89111486

IUPAC[(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(OCc2ccc(C(=O)c3ccc(Sc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C29H23NO4S/c1-21(31)34-30-19-22-9-15-26(16-10-22)33-20-23-7-11-24(12-8-23)29(32)25-13-17-28(18-14-25)35-27-5-3-2-4-6-27/h2-19H,20H2,1H3/b30-19+
InChIKeySVYUDVQRJQWIOH-NDZAJKAJSA-N
MW481.57 g/mol
LogP6.54
Rot. Bonds9

About [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate

[(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate (PubChem CID 89111486) has the molecular formula C29H23NO4S and a molecular weight of 481.57 g/mol. Its IUPAC name is [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate
PubChem CID89111486
Molecular FormulaC29H23NO4S
Molecular Weight481.57 g/mol
Exact Mass481.13
IUPAC Name[(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(OCc2ccc(C(=O)c3ccc(Sc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C29H23NO4S/c1-21(31)34-30-19-22-9-15-26(16-10-22)33-20-23-7-11-24(12-8-23)29(32)25-13-17-28(18-14-25)35-27-5-3-2-4-6-27/h2-19H,20H2,1H3/b30-19+
InChIKeySVYUDVQRJQWIOH-NDZAJKAJSA-N
XLogP6.54
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate
CID 155779448
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
[(Z)-[4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino] acetate
CID 27035907
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
4-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 792365
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl acetate;[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 172781894
N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 2692945
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
(4-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate?
The IUPAC name of [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate (CID 89111486) is [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate?
The canonical SMILES for [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate is CC(=O)O/N=C/c1ccc(OCc2ccc(C(=O)c3ccc(Sc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate?
The InChIKey is SVYUDVQRJQWIOH-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H23NO4S/c1-21(31)34-30-19-22-9-15-26(16-10-22)33-20-23-7-11-24(12-8-23)29(32)25-13-17-28(18-14-25)35-27-5-3-2-4-6-27/h2-19H,20H2,1H3/b30-19+.
What are the key properties of [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate?
[(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate has a molecular weight of 481.57 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate is sourced from PubChem (CID 89111486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).