2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid

C20H20ClNO5 — CID 10318194

IUPAC2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid
SMILESCCCCOC(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C20H20ClNO5/c1-2-3-10-27-20(26)16-9-8-14(12-17(16)21)22-18(23)11-13-6-4-5-7-15(13)19(24)25/h4-9,12H,2-3,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeySJCPDRVYBKZNJZ-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.18
Rot. Bonds8

About 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid

2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid (PubChem CID 10318194) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid
PubChem CID10318194
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid
SMILESCCCCOC(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C20H20ClNO5/c1-2-3-10-27-20(26)16-9-8-14(12-17(16)21)22-18(23)11-13-6-4-5-7-15(13)19(24)25/h4-9,12H,2-3,10-11H2,1H3,(H,22,23)(H,24,25)
InChIKeySJCPDRVYBKZNJZ-UHFFFAOYSA-N
XLogP4.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
ethyl 2-(2-anilino-2-oxoethyl)benzoate
CID 23621943
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
ethyl 4-[[2-(3-bromophenyl)acetyl]amino]-2-chlorobenzoate
CID 100700181
2-chloro-5-[[2-(2-methylphenyl)acetyl]amino]benzoic acid
CID 60748562
butyl benzoate;2-butylbenzoic acid
CID 159034222
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-butoxycarbonylbenzoic acid;phenol
CID 159812371

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid (CID 10318194) is 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid is CCCCOC(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)O)cc1Cl.
What is the InChIKey of 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid?
The InChIKey is SJCPDRVYBKZNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-2-3-10-27-20(26)16-9-8-14(12-17(16)21)22-18(23)11-13-6-4-5-7-15(13)19(24)25/h4-9,12H,2-3,10-11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid?
2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid has a molecular weight of 389.84 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxycarbonyl-3-chloroanilino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10318194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).