3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide

C37H31NO5S — CID 89085552

IUPAC3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide
SMILESCC(S)NC(=O)c1cc(OCc2ccc(C(=O)c3ccccc3)cc2)cc(OCc2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C37H31NO5S/c1-25(44)38-37(41)32-20-33(42-23-26-12-16-30(17-13-26)35(39)28-8-4-2-5-9-28)22-34(21-32)43-24-27-14-18-31(19-15-27)36(40)29-10-6-3-7-11-29/h2-22,25,44H,23-24H2,1H3,(H,38,41)
InChIKeyHNDPGZOHWFDILB-UHFFFAOYSA-N
MW601.72 g/mol
LogP7.31
Rot. Bonds12

About 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide

3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide (PubChem CID 89085552) has the molecular formula C37H31NO5S and a molecular weight of 601.72 g/mol. Its IUPAC name is 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide.

Molecular Properties

Compound Name3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide
PubChem CID89085552
Molecular FormulaC37H31NO5S
Molecular Weight601.72 g/mol
Exact Mass601.19
IUPAC Name3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide
SMILESCC(S)NC(=O)c1cc(OCc2ccc(C(=O)c3ccccc3)cc2)cc(OCc2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C37H31NO5S/c1-25(44)38-37(41)32-20-33(42-23-26-12-16-30(17-13-26)35(39)28-8-4-2-5-9-28)22-34(21-32)43-24-27-14-18-31(19-15-27)36(40)29-10-6-3-7-11-29/h2-22,25,44H,23-24H2,1H3,(H,38,41)
InChIKeyHNDPGZOHWFDILB-UHFFFAOYSA-N
XLogP7.31
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
N-[(2R)-3-methylbutan-2-yl]-4-(phenoxymethyl)benzamide
CID 41380086
4-(phenoxymethyl)-N-(1-phenylethyl)benzamide
CID 112759831
(3-hydroxy-5-phenylmethoxyphenyl)-phenylmethanone
CID 71119902
N-pentan-3-yl-4-(phenoxymethyl)benzamide
CID 55345339
N-(2-hydroxyethyl)-3,5-bis(phenylmethoxy)benzamide
CID 171338561
[4-[4-[4-[(4-methylphenoxy)methyl]benzoyl]anilino]phenyl]-phenylmethanone
CID 58819189
[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
CID 101399905
[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 18956599
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl acetate;[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 172781894
3,5-diethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 46853566

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide?
The IUPAC name of 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide (CID 89085552) is 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide.
What is the SMILES notation for 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide?
The canonical SMILES for 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide is CC(S)NC(=O)c1cc(OCc2ccc(C(=O)c3ccccc3)cc2)cc(OCc2ccc(C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide?
The InChIKey is HNDPGZOHWFDILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO5S/c1-25(44)38-37(41)32-20-33(42-23-26-12-16-30(17-13-26)35(39)28-8-4-2-5-9-28)22-34(21-32)43-24-27-14-18-31(19-15-27)36(40)29-10-6-3-7-11-29/h2-22,25,44H,23-24H2,1H3,(H,38,41).
What are the key properties of 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide?
3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide has a molecular weight of 601.72 g/mol, XLogP of 7.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-benzoylphenyl)methoxy]-N-(1-sulfanylethyl)benzamide is sourced from PubChem (CID 89085552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).