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

C20H19Cl2NO7 — CID 69008522

IUPAC2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
SMILESCOc1ccc(CC(C(=O)O)C(=O)O)cc1CCOC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2NO7/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)
InChIKeyGYKSDJOCEIULCQ-UHFFFAOYSA-N
MW456.28 g/mol
LogP4.12
Rot. Bonds9

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

2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid (PubChem CID 69008522) has the molecular formula C20H19Cl2NO7 and a molecular weight of 456.28 g/mol. Its IUPAC name is 2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
PubChem CID69008522
Molecular FormulaC20H19Cl2NO7
Molecular Weight456.28 g/mol
Exact Mass455.05
IUPAC Name2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid
SMILESCOc1ccc(CC(C(=O)O)C(=O)O)cc1CCOC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2NO7/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)
InChIKeyGYKSDJOCEIULCQ-UHFFFAOYSA-N
XLogP4.12
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 54.12
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
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-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
2-bromoethyl N-(2,4-dichlorophenyl)carbamate
CID 4092025
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
N-(2,4-dichlorophenyl)-2-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]acetamide
CID 20777438
2-[[3-[2-[(2,4-difluorophenyl)carbamoyloxy]ethyl]phenyl]methyl]propanedioic acid
CID 69005739
2-(5-chloro-2-methoxyanilino)-N-(2,4-dichlorophenyl)acetamide
CID 9099077
(4-fluorophenyl)methyl N-(5-chloro-2-methoxyphenyl)carbamate
CID 4643203
ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
CID 165351321
3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid
CID 70957387

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid (CID 69008522) is 2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid is COc1ccc(CC(C(=O)O)C(=O)O)cc1CCOC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid?
The InChIKey is GYKSDJOCEIULCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO7/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-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid?
2-[[3-[2-[(2,4-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid has a molecular weight of 456.28 g/mol, XLogP of 4.12, 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-dichlorophenyl)carbamoyloxy]ethyl]-4-methoxyphenyl]methyl]propanedioic acid is sourced from PubChem (CID 69008522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).