[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid

C21H19ClN4O5 — CID 175858021

IUPAC[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid
SMILESCOC(=O)c1cn(C)c(C(=O)Nc2cccc(-c3cccc(NC(=O)O)c3Cl)c2C)n1
InChIInChI=1S/C21H19ClN4O5/c1-11-12(13-7-5-9-15(17(13)22)25-21(29)30)6-4-8-14(11)24-19(27)18-23-16(10-26(18)2)20(28)31-3/h4-10,25H,1-3H3,(H,24,27)(H,29,30)
InChIKeyRCSTUCIGRAIGRT-UHFFFAOYSA-N
MW442.86 g/mol
LogP4.18
Rot. Bonds5

About [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid

[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid (PubChem CID 175858021) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid
PubChem CID175858021
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid
SMILESCOC(=O)c1cn(C)c(C(=O)Nc2cccc(-c3cccc(NC(=O)O)c3Cl)c2C)n1
InChIInChI=1S/C21H19ClN4O5/c1-11-12(13-7-5-9-15(17(13)22)25-21(29)30)6-4-8-14(11)24-19(27)18-23-16(10-26(18)2)20(28)31-3/h4-10,25H,1-3H3,(H,24,27)(H,29,30)
InChIKeyRCSTUCIGRAIGRT-UHFFFAOYSA-N
XLogP4.18
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid?
The IUPAC name of [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid (CID 175858021) is [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid.
What is the SMILES notation for [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid?
The canonical SMILES for [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid is COC(=O)c1cn(C)c(C(=O)Nc2cccc(-c3cccc(NC(=O)O)c3Cl)c2C)n1.
What is the InChIKey of [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid?
The InChIKey is RCSTUCIGRAIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-11-12(13-7-5-9-15(17(13)22)25-21(29)30)6-4-8-14(11)24-19(27)18-23-16(10-26(18)2)20(28)31-3/h4-10,25H,1-3H3,(H,24,27)(H,29,30).
What are the key properties of [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid?
[2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid has a molecular weight of 442.86 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[3-[(4-methoxycarbonyl-1-methylimidazole-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamic acid is sourced from PubChem (CID 175858021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).