2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid

C26H25F2NO7 — CID 69426829

IUPAC2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid
SMILESCOc1ccc(C(=O)N(Cc2ccc(OC)cc2OC)C(C(=O)O)c2ccccc2OC(F)F)cc1
InChIInChI=1S/C26H25F2NO7/c1-33-18-11-8-16(9-12-18)24(30)29(15-17-10-13-19(34-2)14-22(17)35-3)23(25(31)32)20-6-4-5-7-21(20)36-26(27)28/h4-14,23,26H,15H2,1-3H3,(H,31,32)
InChIKeyBUYMVFUFIQCEDS-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.78
Rot. Bonds11

About 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid

2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid (PubChem CID 69426829) has the molecular formula C26H25F2NO7 and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid
PubChem CID69426829
Molecular FormulaC26H25F2NO7
Molecular Weight501.48 g/mol
Exact Mass501.16
IUPAC Name2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid
SMILESCOc1ccc(C(=O)N(Cc2ccc(OC)cc2OC)C(C(=O)O)c2ccccc2OC(F)F)cc1
InChIInChI=1S/C26H25F2NO7/c1-33-18-11-8-16(9-12-18)24(30)29(15-17-10-13-19(34-2)14-22(17)35-3)23(25(31)32)20-6-4-5-7-21(20)36-26(27)28/h4-14,23,26H,15H2,1-3H3,(H,31,32)
InChIKeyBUYMVFUFIQCEDS-UHFFFAOYSA-N
XLogP4.78
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid?
The IUPAC name of 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid (CID 69426829) is 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid?
The canonical SMILES for 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid is COc1ccc(C(=O)N(Cc2ccc(OC)cc2OC)C(C(=O)O)c2ccccc2OC(F)F)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid?
The InChIKey is BUYMVFUFIQCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO7/c1-33-18-11-8-16(9-12-18)24(30)29(15-17-10-13-19(34-2)14-22(17)35-3)23(25(31)32)20-6-4-5-7-21(20)36-26(27)28/h4-14,23,26H,15H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid?
2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid has a molecular weight of 501.48 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)phenyl]-2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]acetic acid is sourced from PubChem (CID 69426829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).