butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate

C33H39NO5S — CID 70502354

IUPACbutyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate
SMILESCCCCOC(=O)C1N(C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)C(=O)C1(CC)Sc1ccccc1
InChIInChI=1S/C33H39NO5S/c1-5-7-21-39-31(35)30-33(6-2,40-29-11-9-8-10-12-29)32(36)34(30)26(22-24-13-17-27(37-3)18-14-24)23-25-15-19-28(38-4)20-16-25/h8-20,26,30H,5-7,21-23H2,1-4H3
InChIKeyYXRHYYIQGQRMBK-UHFFFAOYSA-N
MW561.74 g/mol
LogP6.35
Rot. Bonds14

About butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate

butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate (PubChem CID 70502354) has the molecular formula C33H39NO5S and a molecular weight of 561.74 g/mol. Its IUPAC name is butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate
PubChem CID70502354
Molecular FormulaC33H39NO5S
Molecular Weight561.74 g/mol
Exact Mass561.25
IUPAC Namebutyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate
SMILESCCCCOC(=O)C1N(C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)C(=O)C1(CC)Sc1ccccc1
InChIInChI=1S/C33H39NO5S/c1-5-7-21-39-31(35)30-33(6-2,40-29-11-9-8-10-12-29)32(36)34(30)26(22-24-13-17-27(37-3)18-14-24)23-25-15-19-28(38-4)20-16-25/h8-20,26,30H,5-7,21-23H2,1-4H3
InChIKeyYXRHYYIQGQRMBK-UHFFFAOYSA-N
XLogP6.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate?
The IUPAC name of butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate (CID 70502354) is butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate.
What is the SMILES notation for butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate?
The canonical SMILES for butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate is CCCCOC(=O)C1N(C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)C(=O)C1(CC)Sc1ccccc1.
What is the InChIKey of butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate?
The InChIKey is YXRHYYIQGQRMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5S/c1-5-7-21-39-31(35)30-33(6-2,40-29-11-9-8-10-12-29)32(36)34(30)26(22-24-13-17-27(37-3)18-14-24)23-25-15-19-28(38-4)20-16-25/h8-20,26,30H,5-7,21-23H2,1-4H3.
What are the key properties of butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate?
butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate has a molecular weight of 561.74 g/mol, XLogP of 6.35, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate is sourced from PubChem (CID 70502354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).