4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid

C18H17ClN2O5 — CID 1217698

IUPAC4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C18H17ClN2O5/c1-26-15-6-5-12(19)10-14(15)21-18(25)11-3-2-4-13(9-11)20-16(22)7-8-17(23)24/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyZTILVNXCWLINCP-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.40
Rot. Bonds7

About 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid

4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid (PubChem CID 1217698) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid
PubChem CID1217698
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C18H17ClN2O5/c1-26-15-6-5-12(19)10-14(15)21-18(25)11-3-2-4-13(9-11)20-16(22)7-8-17(23)24/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyZTILVNXCWLINCP-UHFFFAOYSA-N
XLogP3.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid (CID 1217698) is 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid is COc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is ZTILVNXCWLINCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-26-15-6-5-12(19)10-14(15)21-18(25)11-3-2-4-13(9-11)20-16(22)7-8-17(23)24/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 376.80 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 1217698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).