methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate

C22H25F2NO7 — CID 142193358

IUPACmethyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(CCOC(=O)Nc2ccc(F)cc2F)c1)C(O)OC
InChIInChI=1S/C22H25F2NO7/c1-29-19-7-4-13(11-16(20(26)30-2)21(27)31-3)10-14(19)8-9-32-22(28)25-18-6-5-15(23)12-17(18)24/h4-7,10,12,16,20,26H,8-9,11H2,1-3H3,(H,25,28)
InChIKeySNUGTVCYFSEAFO-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.06
Rot. Bonds10

About methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate

methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate (PubChem CID 142193358) has the molecular formula C22H25F2NO7 and a molecular weight of 453.44 g/mol. Its IUPAC name is methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate
PubChem CID142193358
Molecular FormulaC22H25F2NO7
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC Namemethyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(CCOC(=O)Nc2ccc(F)cc2F)c1)C(O)OC
InChIInChI=1S/C22H25F2NO7/c1-29-19-7-4-13(11-16(20(26)30-2)21(27)31-3)10-14(19)8-9-32-22(28)25-18-6-5-15(23)12-17(18)24/h4-7,10,12,16,20,26H,8-9,11H2,1-3H3,(H,25,28)
InChIKeySNUGTVCYFSEAFO-UHFFFAOYSA-N
XLogP3.06
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[[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
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
methyl 3-[(2,4-difluorophenyl)carbamoylamino]-2-hydroxypropanoate
CID 103878987
N-(2,4-difluorophenyl)-N'-(2-methoxy-5-methylphenyl)propanediamide
CID 108955812

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate?
The IUPAC name of methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate (CID 142193358) is methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate.
What is the SMILES notation for methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate?
The canonical SMILES for methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate is COC(=O)C(Cc1ccc(OC)c(CCOC(=O)Nc2ccc(F)cc2F)c1)C(O)OC.
What is the InChIKey of methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate?
The InChIKey is SNUGTVCYFSEAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO7/c1-29-19-7-4-13(11-16(20(26)30-2)21(27)31-3)10-14(19)8-9-32-22(28)25-18-6-5-15(23)12-17(18)24/h4-7,10,12,16,20,26H,8-9,11H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate?
methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate has a molecular weight of 453.44 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]-3-hydroxy-3-methoxypropanoate is sourced from PubChem (CID 142193358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).