2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C23H21F2NO5 — CID 174546174

IUPAC2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCOc1ccc(C(F)(F)Oc2c(C(=O)NC(C)(C)C(=O)O)ccc3ccccc23)cc1
InChIInChI=1S/C23H21F2NO5/c1-22(2,21(28)29)26-20(27)18-13-8-14-6-4-5-7-17(14)19(18)31-23(24,25)15-9-11-16(30-3)12-10-15/h4-13H,1-3H3,(H,26,27)(H,28,29)
InChIKeyCRXGHKBNMMXAKF-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.57
Rot. Bonds7

About 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 174546174) has the molecular formula C23H21F2NO5 and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID174546174
Molecular FormulaC23H21F2NO5
Molecular Weight429.42 g/mol
Exact Mass429.14
IUPAC Name2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCOc1ccc(C(F)(F)Oc2c(C(=O)NC(C)(C)C(=O)O)ccc3ccccc23)cc1
InChIInChI=1S/C23H21F2NO5/c1-22(2,21(28)29)26-20(27)18-13-8-14-6-4-5-7-17(14)19(18)31-23(24,25)15-9-11-16(30-3)12-10-15/h4-13H,1-3H3,(H,26,27)(H,28,29)
InChIKeyCRXGHKBNMMXAKF-UHFFFAOYSA-N
XLogP4.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[1-(2-naphthalen-2-yloxyethoxy)naphthalene-2-carbonyl]amino]propanoic acid
CID 24768906
2-[[1-[2-(2-methoxyphenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769730
2-methyl-2-[[1-[(2R)-1-phenoxypropan-2-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid
CID 24769568
2-[[1-[2-(3-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769729
2-methyl-2-[[1-[(4-methylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11675248
2-methyl-2-[[1-[2-(2-methylphenoxy)ethoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 90763374
2-[[1-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 23132855
2-[[1-[3-(4-chlorophenyl)propoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769440
2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 23132856
2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11495437
2-[[1-[2-(2-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769727
2-methyl-2-[[1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 58370198

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 174546174) is 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is COc1ccc(C(F)(F)Oc2c(C(=O)NC(C)(C)C(=O)O)ccc3ccccc23)cc1.
What is the InChIKey of 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is CRXGHKBNMMXAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5/c1-22(2,21(28)29)26-20(27)18-13-8-14-6-4-5-7-17(14)19(18)31-23(24,25)15-9-11-16(30-3)12-10-15/h4-13H,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 429.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 174546174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).