2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid

C19H17F2NO7 — CID 69005223

IUPAC2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid
SMILESCOc1ccc(CC(C(=O)O)C(=O)O)cc1COC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H17F2NO7/c1-28-16-5-2-10(7-13(17(23)24)18(25)26)6-11(16)9-29-19(27)22-15-4-3-12(20)8-14(15)21/h2-6,8,13H,7,9H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyWFEWFVGOQWNKLP-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.05
Rot. Bonds8

About 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid

2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid (PubChem CID 69005223) has the molecular formula C19H17F2NO7 and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid
PubChem CID69005223
Molecular FormulaC19H17F2NO7
Molecular Weight409.34 g/mol
Exact Mass409.10
IUPAC Name2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid
SMILESCOc1ccc(CC(C(=O)O)C(=O)O)cc1COC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H17F2NO7/c1-28-16-5-2-10(7-13(17(23)24)18(25)26)6-11(16)9-29-19(27)22-15-4-3-12(20)8-14(15)21/h2-6,8,13H,7,9H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyWFEWFVGOQWNKLP-UHFFFAOYSA-N
XLogP3.05
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
CID 69008246
methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate
CID 142193358
2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid
CID 69005739
2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
CID 69008522
(4-fluorophenyl)methyl N-(5-chloro-2-methoxyphenyl)carbamate
CID 4643203
2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712434
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113000840
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
[2-methoxy-5-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 58444255
(5-fluoro-2-methoxyphenyl)methyl 2-phenylacetate
CID 55319464
N-(2,4-difluorophenyl)-N'-(2-methoxy-5-methylphenyl)propanediamide
CID 108955812
(5-fluoro-2-methoxyphenyl)methyl 3-aminopropanoate
CID 94260078

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid (CID 69005223) is 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid is COc1ccc(CC(C(=O)O)C(=O)O)cc1COC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The InChIKey is WFEWFVGOQWNKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO7/c1-28-16-5-2-10(7-13(17(23)24)18(25)26)6-11(16)9-29-19(27)22-15-4-3-12(20)8-14(15)21/h2-6,8,13H,7,9H2,1H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid?
2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid has a molecular weight of 409.34 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid is sourced from PubChem (CID 69005223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).