2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid

C19H17F2NO6 — CID 69005739

IUPAC2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid
SMILESO=C(Nc1ccc(F)cc1F)OCCc1cccc(CC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C19H17F2NO6/c20-13-4-5-16(15(21)10-13)22-19(27)28-7-6-11-2-1-3-12(8-11)9-14(17(23)24)18(25)26/h1-5,8,10,14H,6-7,9H2,(H,22,27)(H,23,24)(H,25,26)
InChIKeyWJLXQZWQMWGYPP-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.08
Rot. Bonds8

About 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid

2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid (PubChem CID 69005739) has the molecular formula C19H17F2NO6 and a molecular weight of 393.34 g/mol. Its IUPAC name is 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid
PubChem CID69005739
Molecular FormulaC19H17F2NO6
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Name2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid
SMILESO=C(Nc1ccc(F)cc1F)OCCc1cccc(CC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C19H17F2NO6/c20-13-4-5-16(15(21)10-13)22-19(27)28-7-6-11-2-1-3-12(8-11)9-14(17(23)24)18(25)26/h1-5,8,10,14H,6-7,9H2,(H,22,27)(H,23,24)(H,25,26)
InChIKeyWJLXQZWQMWGYPP-UHFFFAOYSA-N
XLogP3.08
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid
CID 69005223
2-(2-chloroethoxy)ethyl N-(2,4-difluorophenyl)carbamate
CID 113360062
2-amino-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 24708745
2-(ethylamino)ethyl N-(2,4-difluorophenyl)carbamate
CID 79337416
methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate
CID 142193358
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
1-(2,4-difluorophenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 46647390
3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid
CID 57438214
2-(carbamoylamino)-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 18160928
1-(2,4-difluorophenyl)-3-[3-(2-phenylethoxy)propyl]urea
CID 47050815
4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18592776

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid (CID 69005739) is 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid is O=C(Nc1ccc(F)cc1F)OCCc1cccc(CC(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid?
The InChIKey is WJLXQZWQMWGYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO6/c20-13-4-5-16(15(21)10-13)22-19(27)28-7-6-11-2-1-3-12(8-11)9-14(17(23)24)18(25)26/h1-5,8,10,14H,6-7,9H2,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid?
2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid has a molecular weight of 393.34 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid is sourced from PubChem (CID 69005739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).