5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid

C26H26ClNO6 — CID 59219194

IUPAC5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(OC)c(C(=O)O)c2)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl
InChIInChI=1S/C26H26ClNO6/c1-15(2)34-19-7-8-20(22(27)13-19)25(29)28-14-18-11-16(5-9-23(18)32-3)17-6-10-24(33-4)21(12-17)26(30)31/h5-13,15H,14H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyJJIIQUCJPOZGHR-UHFFFAOYSA-N
MW483.95 g/mol
LogP5.44
Rot. Bonds9

About 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid

5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid (PubChem CID 59219194) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
PubChem CID59219194
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(OC)c(C(=O)O)c2)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl
InChIInChI=1S/C26H26ClNO6/c1-15(2)34-19-7-8-20(22(27)13-19)25(29)28-14-18-11-16(5-9-23(18)32-3)17-6-10-24(33-4)21(12-17)26(30)31/h5-13,15H,14H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyJJIIQUCJPOZGHR-UHFFFAOYSA-N
XLogP5.44
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
CID 89092679
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219006
2,4-dichloro-N-[[5-(3-formylphenyl)-2-propan-2-yloxyphenyl]methyl]benzamide
CID 89092727
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645
2-chloro-N-(3-methylbutyl)-4-propan-2-yloxybenzamide
CID 142077202
2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid
CID 68634431
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]-5-fluorobenzoic acid
CID 91288069
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-methoxyphenyl]benzoic acid
CID 91503704

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid (CID 59219194) is 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid is COc1ccc(-c2ccc(OC)c(C(=O)O)c2)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl.
What is the InChIKey of 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid?
The InChIKey is JJIIQUCJPOZGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-15(2)34-19-7-8-20(22(27)13-19)25(29)28-14-18-11-16(5-9-23(18)32-3)17-6-10-24(33-4)21(12-17)26(30)31/h5-13,15H,14H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid?
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid has a molecular weight of 483.95 g/mol, XLogP of 5.44, 9 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-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 59219194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).