2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid

C29H30N2O5 — CID 139666077

IUPAC2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid
SMILESCCC1(CC)C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C29H30N2O5/c1-3-29(4-2)26(34)31(27(29)36-23-17-15-20(16-18-23)19-24(32)33)28(35)30-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18,25,27H,3-4,19H2,1-2H3,(H,30,35)(H,32,33)
InChIKeyQJIFSLFKGSHSCV-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.17
Rot. Bonds9

About 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid

2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid (PubChem CID 139666077) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid
PubChem CID139666077
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid
SMILESCCC1(CC)C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C29H30N2O5/c1-3-29(4-2)26(34)31(27(29)36-23-17-15-20(16-18-23)19-24(32)33)28(35)30-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18,25,27H,3-4,19H2,1-2H3,(H,30,35)(H,32,33)
InChIKeyQJIFSLFKGSHSCV-UHFFFAOYSA-N
XLogP5.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyacetate
CID 139747714
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218
1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
CID 22843336
4-[3,3-diethyl-1-[(4-methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]oxybenzoic acid
CID 11741449
4-[3,3-diethyl-1-(furan-2-ylmethylcarbamoyl)-4-oxoazetidin-2-yl]oxybenzoic acid
CID 10091533
(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18391833
1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium
CID 19821531
(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide
CID 118299710
(2S)-3,3-diethyl-2-[4-[(1S)-1-hydroxy-2-methoxyethyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)but-3-enyl]-4-oxoazetidine-1-carboxamide
CID 70070206
4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
CID 70202839
2-(4-methoxyphenyl)-N-[phenyl-(4-phenylphenyl)methyl]acetamide
CID 2964251
2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70076575

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid (CID 139666077) is 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid is CCC1(CC)C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1Oc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid?
The InChIKey is QJIFSLFKGSHSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-3-29(4-2)26(34)31(27(29)36-23-17-15-20(16-18-23)19-24(32)33)28(35)30-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-18,25,27H,3-4,19H2,1-2H3,(H,30,35)(H,32,33).
What are the key properties of 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid?
2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid has a molecular weight of 486.57 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 139666077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).