4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid

C33H28F2N2O6 — CID 70205838

IUPAC4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H28F2N2O6/c1-2-42-28-6-4-3-5-23(28)19-27-30(38)37(31(27)43-26-17-11-22(12-18-26)32(39)40)33(41)36-29(20-7-13-24(34)14-8-20)21-9-15-25(35)16-10-21/h3-18,27,29,31H,2,19H2,1H3,(H,36,41)(H,39,40)
InChIKeyNECZYJOXIUJBMB-UHFFFAOYSA-N
MW586.59 g/mol
LogP5.97
Rot. Bonds10

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

4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid (PubChem CID 70205838) has the molecular formula C33H28F2N2O6 and a molecular weight of 586.59 g/mol. Its IUPAC name is 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
PubChem CID70205838
Molecular FormulaC33H28F2N2O6
Molecular Weight586.59 g/mol
Exact Mass586.19
IUPAC Name4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H28F2N2O6/c1-2-42-28-6-4-3-5-23(28)19-27-30(38)37(31(27)43-26-17-11-22(12-18-26)32(39)40)33(41)36-29(20-7-13-24(34)14-8-20)21-9-15-25(35)16-10-21/h3-18,27,29,31H,2,19H2,1H3,(H,36,41)(H,39,40)
InChIKeyNECZYJOXIUJBMB-UHFFFAOYSA-N
XLogP5.97
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(benzhydrylcarbamoyl)-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
CID 70202839
2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid
CID 139666077
4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
CID 43352356
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218
N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46441707
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125
2-(2-chlorophenyl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583548
N-[3-[[(4-ethoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55675013
1-benzhydryl-3-(2-ethoxyphenyl)urea
CID 108867539
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
2-(2-ethoxyphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 8798273
N-[(4-fluorophenyl)-phenylmethyl]-2-methoxyacetamide
CID 47161833

Frequently Asked Questions

What is the IUPAC name of 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid (CID 70205838) is 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid is CCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)C1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The InChIKey is NECZYJOXIUJBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N2O6/c1-2-42-28-6-4-3-5-23(28)19-27-30(38)37(31(27)43-26-17-11-22(12-18-26)32(39)40)33(41)36-29(20-7-13-24(34)14-8-20)21-9-15-25(35)16-10-21/h3-18,27,29,31H,2,19H2,1H3,(H,36,41)(H,39,40).
What are the key properties of 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid has a molecular weight of 586.59 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[bis(4-fluorophenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 70205838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).