4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid

C33H30N2O6 — CID 70202839

IUPAC4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H30N2O6/c1-2-40-28-16-10-9-15-25(28)21-27-30(36)35(31(27)41-26-19-17-24(18-20-26)32(37)38)33(39)34-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,27,29,31H,2,21H2,1H3,(H,34,39)(H,37,38)
InChIKeyJMLCERQHDFMHKR-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.69
Rot. Bonds10

About 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid

4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid (PubChem CID 70202839) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
PubChem CID70202839
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H30N2O6/c1-2-40-28-16-10-9-15-25(28)21-27-30(36)35(31(27)41-26-19-17-24(18-20-26)32(37)38)33(39)34-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,27,29,31H,2,21H2,1H3,(H,34,39)(H,37,38)
InChIKeyJMLCERQHDFMHKR-UHFFFAOYSA-N
XLogP5.69
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
CID 70205838
(2R,3S)-3-benzyl-2-[4-(4-methylpiperazin-1-yl)phenoxy]-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 53326855
2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid
CID 139666077
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218
1-benzhydryl-3-(2-ethoxyphenyl)urea
CID 108867539
4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
CID 43352356
N-[3-[[(4-ethoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55675013
ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581
2-(2-ethoxyphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 8798273
2-(2-bromo-4,5-diethoxyphenyl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 60599214
(2R)-2-[(2-ethoxyphenyl)methylamino]-2-phenylacetamide
CID 95582076
1-[(2-ethoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7334962

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid (CID 70202839) is 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid is CCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The InChIKey is JMLCERQHDFMHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-2-40-28-16-10-9-15-25(28)21-27-30(36)35(31(27)41-26-19-17-24(18-20-26)32(37)38)33(39)34-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,27,29,31H,2,21H2,1H3,(H,34,39)(H,37,38).
What are the key properties of 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid has a molecular weight of 550.61 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 70202839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).