butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate

C27H35NO6 — CID 57067780

IUPACbutyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)C1C(C(C)O)C(=O)N1C(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C27H35NO6/c1-5-6-15-34-27(31)25-24(18(2)29)26(30)28(25)21(16-19-7-11-22(32-3)12-8-19)17-20-9-13-23(33-4)14-10-20/h7-14,18,21,24-25,29H,5-6,15-17H2,1-4H3
InChIKeySFYPGMOOWWMELR-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.41
Rot. Bonds12

About butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate

butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate (PubChem CID 57067780) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate
PubChem CID57067780
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Namebutyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)C1C(C(C)O)C(=O)N1C(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C27H35NO6/c1-5-6-15-34-27(31)25-24(18(2)29)26(30)28(25)21(16-19-7-11-22(32-3)12-8-19)17-20-9-13-23(33-4)14-10-20/h7-14,18,21,24-25,29H,5-6,15-17H2,1-4H3
InChIKeySFYPGMOOWWMELR-UHFFFAOYSA-N
XLogP3.41
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate
CID 70409868
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethyl-4-oxo-3-phenylsulfanylazetidine-2-carboxylate
CID 70502354
tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 13471482
tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
CID 124824615
methyl (2S,3S)-3-butoxy-2-[(4-methoxyphenyl)methyl]butanoate
CID 121462912
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
CID 124823047
ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 70322331
1-(4-methoxyphenyl)hexan-2-ol
CID 62608607
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
benzyl [(1R)-1-[(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-oxo-4-(2,2,5-trimethyl-5-silyloxyhex-3-en-3-yl)azetidin-3-yl]ethyl] carbonate
CID 154317029

Frequently Asked Questions

What is the IUPAC name of butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate (CID 57067780) is butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate is CCCCOC(=O)C1C(C(C)O)C(=O)N1C(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is SFYPGMOOWWMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-5-6-15-34-27(31)25-24(18(2)29)26(30)28(25)21(16-19-7-11-22(32-3)12-8-19)17-20-9-13-23(33-4)14-10-20/h7-14,18,21,24-25,29H,5-6,15-17H2,1-4H3.
What are the key properties of butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate?
butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 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-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 57067780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).