5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid

C22H22ClNO6 — CID 59712312

IUPAC5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid
SMILESCOc1ccc(C(=O)NCc2cc(CC3(C(=O)O)C=CCO3)ccc2OC)c(Cl)c1
InChIInChI=1S/C22H22ClNO6/c1-28-16-5-6-17(18(23)11-16)20(25)24-13-15-10-14(4-7-19(15)29-2)12-22(21(26)27)8-3-9-30-22/h3-8,10-11H,9,12-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVFGCRVLUOZBTNW-UHFFFAOYSA-N
MW431.87 g/mol
LogP3.24
Rot. Bonds8

About 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid

5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid (PubChem CID 59712312) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid
PubChem CID59712312
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Name5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid
SMILESCOc1ccc(C(=O)NCc2cc(CC3(C(=O)O)C=CCO3)ccc2OC)c(Cl)c1
InChIInChI=1S/C22H22ClNO6/c1-28-16-5-6-17(18(23)11-16)20(25)24-13-15-10-14(4-7-19(15)29-2)12-22(21(26)27)8-3-9-30-22/h3-8,10-11H,9,12-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVFGCRVLUOZBTNW-UHFFFAOYSA-N
XLogP3.24
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[[(2-chloro-4-ethoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid
CID 59712399
2-chloro-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 110763493
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
2-[[3-[[(2,4-dimethoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712325
2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712357
2-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 110763497
[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
CID 67957910
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid?
The IUPAC name of 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid (CID 59712312) is 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid.
What is the SMILES notation for 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid?
The canonical SMILES for 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid is COc1ccc(C(=O)NCc2cc(CC3(C(=O)O)C=CCO3)ccc2OC)c(Cl)c1.
What is the InChIKey of 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid?
The InChIKey is VFGCRVLUOZBTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-28-16-5-6-17(18(23)11-16)20(25)24-13-15-10-14(4-7-19(15)29-2)12-22(21(26)27)8-3-9-30-22/h3-8,10-11H,9,12-13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid?
5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid has a molecular weight of 431.87 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid is sourced from PubChem (CID 59712312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).