ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one

C31H31NO3S — CID 143652001

IUPACethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one
SMILESCC.COc1ccc(C2C(S)C(=O)N2c2ccc(-c3ccccc3)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H25NO3S.C2H6/c1-32-24-16-17-25(26(18-24)33-19-20-8-4-2-5-9-20)27-28(34)29(31)30(27)23-14-12-22(13-15-23)21-10-6-3-7-11-21;1-2/h2-18,27-28,34H,19H2,1H3;1-2H3
InChIKeyPZZSEMFAHBZLMT-UHFFFAOYSA-N
MW497.66 g/mol
LogP7.35
Rot. Bonds7

About ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one

ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one (PubChem CID 143652001) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one.

Molecular Properties

Compound Nameethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one
PubChem CID143652001
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Nameethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one
SMILESCC.COc1ccc(C2C(S)C(=O)N2c2ccc(-c3ccccc3)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C29H25NO3S.C2H6/c1-32-24-16-17-25(26(18-24)33-19-20-8-4-2-5-9-20)27-28(34)29(31)30(27)23-14-12-22(13-15-23)21-10-6-3-7-11-21;1-2/h2-18,27-28,34H,19H2,1H3;1-2H3
InChIKeyPZZSEMFAHBZLMT-UHFFFAOYSA-N
XLogP7.35
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)azetidin-2-one;3-methoxypyrrolidine-2,5-dione
CID 143651905
(3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one
CID 71103580
(3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione
CID 70995033
(4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 69164932
(4R,5S)-4,5-bis(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 139636777
5-(4-bromo-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one
CID 143651914
ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 143671652
2-ethynyl-4-methoxy-1-phenylmethoxybenzene
CID 154814757
2,6-bis(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)pyridine
CID 132564654
1-(2,4-dimethoxyphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508542
4-(4-bromo-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)azetidin-2-one;3-methoxypyrrolidine-2,5-dione
CID 143652087
benzyl N-[[4-[(2S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxy-2-phenylmethoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
CID 71048092

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one?
The IUPAC name of ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one (CID 143652001) is ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one.
What is the SMILES notation for ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one?
The canonical SMILES for ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one is CC.COc1ccc(C2C(S)C(=O)N2c2ccc(-c3ccccc3)cc2)c(OCc2ccccc2)c1.
What is the InChIKey of ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one?
The InChIKey is PZZSEMFAHBZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO3S.C2H6/c1-32-24-16-17-25(26(18-24)33-19-20-8-4-2-5-9-20)27-28(34)29(31)30(27)23-14-12-22(13-15-23)21-10-6-3-7-11-21;1-2/h2-18,27-28,34H,19H2,1H3;1-2H3.
What are the key properties of ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one?
ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one has a molecular weight of 497.66 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one is sourced from PubChem (CID 143652001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).