2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid

C27H27F2NO5 — CID 52933305

IUPAC2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)C(C)(C)C)c2)cc1
InChIInChI=1S/C27H27F2NO5/c1-27(2,3)30(15-25(31)32)26(33)19-7-5-6-17(12-19)16-35-20-10-8-18(9-11-20)21-13-22(28)23(29)14-24(21)34-4/h5-14H,15-16H2,1-4H3,(H,31,32)
InChIKeyVRAZPBQNFGVDJN-UHFFFAOYSA-N
MW483.51 g/mol
LogP5.54
Rot. Bonds8

About 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid

2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid (PubChem CID 52933305) has the molecular formula C27H27F2NO5 and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
PubChem CID52933305
Molecular FormulaC27H27F2NO5
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC Name2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)C(C)(C)C)c2)cc1
InChIInChI=1S/C27H27F2NO5/c1-27(2,3)30(15-25(31)32)26(33)19-7-5-6-17(12-19)16-35-20-10-8-18(9-11-20)21-13-22(28)23(29)14-24(21)34-4/h5-14H,15-16H2,1-4H3,(H,31,32)
InChIKeyVRAZPBQNFGVDJN-UHFFFAOYSA-N
XLogP5.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
CID 58293926
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid
CID 58293992
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid
CID 53240908
2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
CID 118872747
ethyl 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetate
CID 58293999
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
CID 118872858
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118872855
3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid
CID 90384393
tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67151517

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid (CID 52933305) is 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)C(C)(C)C)c2)cc1.
What is the InChIKey of 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
The InChIKey is VRAZPBQNFGVDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO5/c1-27(2,3)30(15-25(31)32)26(33)19-7-5-6-17(12-19)16-35-20-10-8-18(9-11-20)21-13-22(28)23(29)14-24(21)34-4/h5-14H,15-16H2,1-4H3,(H,31,32).
What are the key properties of 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid?
2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid has a molecular weight of 483.51 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 52933305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).