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

C35H34N2O6 — CID 10438160

IUPAC4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccc(C)cc2)c2ccc(C)cc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H34N2O6/c1-4-42-30-8-6-5-7-27(30)21-29-32(38)37(33(29)43-28-19-17-26(18-20-28)34(39)40)35(41)36-31(24-13-9-22(2)10-14-24)25-15-11-23(3)12-16-25/h5-20,29,31,33H,4,21H2,1-3H3,(H,36,41)(H,39,40)
InChIKeyIGIOAZWNIRIBNB-UHFFFAOYSA-N
MW578.67 g/mol
LogP6.31
Rot. Bonds10

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

4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid (PubChem CID 10438160) has the molecular formula C35H34N2O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
PubChem CID10438160
Molecular FormulaC35H34N2O6
Molecular Weight578.67 g/mol
Exact Mass578.24
IUPAC Name4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid
SMILESCCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccc(C)cc2)c2ccc(C)cc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H34N2O6/c1-4-42-30-8-6-5-7-27(30)21-29-32(38)37(33(29)43-28-19-17-26(18-20-28)34(39)40)35(41)36-31(24-13-9-22(2)10-14-24)25-15-11-23(3)12-16-25/h5-20,29,31,33H,4,21H2,1-3H3,(H,36,41)(H,39,40)
InChIKeyIGIOAZWNIRIBNB-UHFFFAOYSA-N
XLogP6.31
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid (CID 10438160) is 4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid is CCOc1ccccc1CC1C(=O)N(C(=O)NC(c2ccc(C)cc2)c2ccc(C)cc2)C1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
The InChIKey is IGIOAZWNIRIBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O6/c1-4-42-30-8-6-5-7-27(30)21-29-32(38)37(33(29)43-28-19-17-26(18-20-28)34(39)40)35(41)36-31(24-13-9-22(2)10-14-24)25-15-11-23(3)12-16-25/h5-20,29,31,33H,4,21H2,1-3H3,(H,36,41)(H,39,40).
What are the key properties of 4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid?
4-[1-[bis(4-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid has a molecular weight of 578.67 g/mol, XLogP of 6.31, 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-methylphenyl)methylcarbamoyl]-3-[(2-ethoxyphenyl)methyl]-4-oxoazetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 10438160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).