5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid

C23H32ClNO7 — CID 20731155

IUPAC5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid
SMILESCCOC(=O)C(CC)CC(C)(CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)O)C(=O)OC
InChIInChI=1S/C23H32ClNO7/c1-7-14(19(28)32-8-2)12-23(5,21(30)31-6)13-22(3,4)20(29)25-17-10-9-15(24)11-16(17)18(26)27/h9-11,14H,7-8,12-13H2,1-6H3,(H,25,29)(H,26,27)
InChIKeyVOLQILIKBZSDMF-UHFFFAOYSA-N
MW469.96 g/mol
LogP4.55
Rot. Bonds11

About 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid

5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid (PubChem CID 20731155) has the molecular formula C23H32ClNO7 and a molecular weight of 469.96 g/mol. Its IUPAC name is 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid
PubChem CID20731155
Molecular FormulaC23H32ClNO7
Molecular Weight469.96 g/mol
Exact Mass469.19
IUPAC Name5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid
SMILESCCOC(=O)C(CC)CC(C)(CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)O)C(=O)OC
InChIInChI=1S/C23H32ClNO7/c1-7-14(19(28)32-8-2)12-23(5,21(30)31-6)13-22(3,4)20(29)25-17-10-9-15(24)11-16(17)18(26)27/h9-11,14H,7-8,12-13H2,1-6H3,(H,25,29)(H,26,27)
InChIKeyVOLQILIKBZSDMF-UHFFFAOYSA-N
XLogP4.55
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.96
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid with MolForge

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Related Compounds

2-[[3,5-bis(methoxycarbonyl)-2,2,3-trimethylheptanoyl]amino]-4-chlorobenzoic acid
CID 20731123
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
2-(2,2-dimethylbutanoylamino)-5-(ethoxymethylamino)benzoic acid
CID 20793429
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
methyl 5-chloro-2-[[2-(ethylamino)-2-methylpropanoyl]amino]benzoate
CID 62832150
5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid (CID 20731155) is 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid is CCOC(=O)C(CC)CC(C)(CC(C)(C)C(=O)Nc1ccc(Cl)cc1C(=O)O)C(=O)OC.
What is the InChIKey of 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid?
The InChIKey is VOLQILIKBZSDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO7/c1-7-14(19(28)32-8-2)12-23(5,21(30)31-6)13-22(3,4)20(29)25-17-10-9-15(24)11-16(17)18(26)27/h9-11,14H,7-8,12-13H2,1-6H3,(H,25,29)(H,26,27).
What are the key properties of 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid?
5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid has a molecular weight of 469.96 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(6-ethoxycarbonyl-4-methoxycarbonyl-2,2,4-trimethyloctanoyl)amino]benzoic acid is sourced from PubChem (CID 20731155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).