2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid

C28H29F2NO5 — CID 143058777

IUPAC2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cccc(C(C)NC(=O)c3ccc(C(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H29F2NO5/c1-16-13-20(25(29)30)9-11-23(16)26(32)31-18(3)19-7-6-8-21(15-19)35-22-10-12-24(17(2)14-22)36-28(4,5)27(33)34/h6-15,18,25H,1-5H3,(H,31,32)(H,33,34)
InChIKeyWDLBOPWKBSHBFJ-UHFFFAOYSA-N
MW497.54 g/mol
LogP6.77
Rot. Bonds9

About 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 143058777) has the molecular formula C28H29F2NO5 and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID143058777
Molecular FormulaC28H29F2NO5
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Oc2cccc(C(C)NC(=O)c3ccc(C(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H29F2NO5/c1-16-13-20(25(29)30)9-11-23(16)26(32)31-18(3)19-7-6-8-21(15-19)35-22-10-12-24(17(2)14-22)36-28(4,5)27(33)34/h6-15,18,25H,1-5H3,(H,31,32)(H,33,34)
InChIKeyWDLBOPWKBSHBFJ-UHFFFAOYSA-N
XLogP6.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,5-dimethylbenzamide
CID 42961731
2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid
CID 25074189
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
2-iodo-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46483070
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylfuran-3-carboxamide
CID 42961734
2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69115073
ethyl 2-[4-[3-(1-aminoethyl)-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 58853654
2,4-dimethyl-N-(1-naphthalen-2-ylethyl)benzamide
CID 43011349
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
4-[1-[[3-(difluoromethyl)-5-(3-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175208922
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 143058777) is 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(Oc2cccc(C(C)NC(=O)c3ccc(C(F)F)cc3C)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is WDLBOPWKBSHBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO5/c1-16-13-20(25(29)30)9-11-23(16)26(32)31-18(3)19-7-6-8-21(15-19)35-22-10-12-24(17(2)14-22)36-28(4,5)27(33)34/h6-15,18,25H,1-5H3,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 497.54 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[[4-(difluoromethyl)-2-methylbenzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143058777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).