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

C20H19F2NO7 — CID 69008246

IUPAC2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
SMILESCOc1ccc(CC(C(=O)O)C(=O)O)cc1CCOC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H19F2NO7/c1-29-17-5-2-11(9-14(18(24)25)19(26)27)8-12(17)6-7-30-20(28)23-16-4-3-13(21)10-15(16)22/h2-5,8,10,14H,6-7,9H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyBTYUDEQTZWCRHV-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.09
Rot. Bonds9

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

2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid (PubChem CID 69008246) has the molecular formula C20H19F2NO7 and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
PubChem CID69008246
Molecular FormulaC20H19F2NO7
Molecular Weight423.37 g/mol
Exact Mass423.11
IUPAC Name2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
SMILESCOc1ccc(CC(C(=O)O)C(=O)O)cc1CCOC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H19F2NO7/c1-29-17-5-2-11(9-14(18(24)25)19(26)27)8-12(17)6-7-30-20(28)23-16-4-3-13(21)10-15(16)22/h2-5,8,10,14H,6-7,9H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyBTYUDEQTZWCRHV-UHFFFAOYSA-N
XLogP3.09
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.09
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-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-methoxyphenyl]methyl]propanedioic acid
CID 69005223
methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate
CID 142193358
2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
CID 69008522
2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid
CID 69005739
2-hydroxyethyl N-(4-fluoro-2-methoxyphenyl)carbamate
CID 79349865
N-(2,4-difluorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]acetamide
CID 55703454
2-(2-chloroethoxy)ethyl N-(2,4-difluorophenyl)carbamate
CID 113360062
2-(ethylamino)ethyl N-(2,4-difluorophenyl)carbamate
CID 79337416
N-(2,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110426742
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113000840
1-(2,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid (CID 69008246) is 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid is COc1ccc(CC(C(=O)O)C(=O)O)cc1CCOC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The InChIKey is BTYUDEQTZWCRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO7/c1-29-17-5-2-11(9-14(18(24)25)19(26)27)8-12(17)6-7-30-20(28)23-16-4-3-13(21)10-15(16)22/h2-5,8,10,14H,6-7,9H2,1H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid?
2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid has a molecular weight of 423.37 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid is sourced from PubChem (CID 69008246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).