2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid

C29H20FN3O6 — CID 24885449

IUPAC2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(-c3nc(OCc4ccccc4F)cc(-c4ccc([N+](=O)[O-])cc4)n3)ccc2c1
InChIInChI=1S/C29H20FN3O6/c30-25-4-2-1-3-22(25)16-39-27-15-26(18-7-10-23(11-8-18)33(36)37)31-29(32-27)21-6-5-20-14-24(38-17-28(34)35)12-9-19(20)13-21/h1-15H,16-17H2,(H,34,35)
InChIKeyVMDIMNNCHOBXNC-UHFFFAOYSA-N
MW525.49 g/mol
LogP6.05
Rot. Bonds9

About 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid

2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid (PubChem CID 24885449) has the molecular formula C29H20FN3O6 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid
PubChem CID24885449
Molecular FormulaC29H20FN3O6
Molecular Weight525.49 g/mol
Exact Mass525.13
IUPAC Name2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(-c3nc(OCc4ccccc4F)cc(-c4ccc([N+](=O)[O-])cc4)n3)ccc2c1
InChIInChI=1S/C29H20FN3O6/c30-25-4-2-1-3-22(25)16-39-27-15-26(18-7-10-23(11-8-18)33(36)37)31-29(32-27)21-6-5-20-14-24(38-17-28(34)35)12-9-19(20)13-21/h1-15H,16-17H2,(H,34,35)
InChIKeyVMDIMNNCHOBXNC-UHFFFAOYSA-N
XLogP6.05
TPSA124.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid
CID 172727653
2-[6-[4-(carboxymethoxy)-6-methylpyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid
CID 10177050
1-(2-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031387
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CID 98469177
3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid
CID 63073802
2-[(2-fluorophenyl)methoxy]-5-nitrobenzamide
CID 91681710
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
2-chloro-6-[(2-fluorophenyl)methoxy]pyridine-4-carboxylic acid
CID 63932215
2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]-4-nitrobenzene
CID 43473008
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid (CID 24885449) is 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid is O=C(O)COc1ccc2cc(-c3nc(OCc4ccccc4F)cc(-c4ccc([N+](=O)[O-])cc4)n3)ccc2c1.
What is the InChIKey of 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid?
The InChIKey is VMDIMNNCHOBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN3O6/c30-25-4-2-1-3-22(25)16-39-27-15-26(18-7-10-23(11-8-18)33(36)37)31-29(32-27)21-6-5-20-14-24(38-17-28(34)35)12-9-19(20)13-21/h1-15H,16-17H2,(H,34,35).
What are the key properties of 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid?
2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid has a molecular weight of 525.49 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 24885449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).