[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate

C23H21ClN2O4 — CID 55998902

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc3nc(Cl)ccc3c2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-13(2)22(28)25-18-8-4-15(5-9-18)21(27)14(3)30-23(29)17-6-10-19-16(12-17)7-11-20(24)26-19/h4-14H,1-3H3,(H,25,28)
InChIKeyAOPCNIHHKDNEGS-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.91
Rot. Bonds6

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate (PubChem CID 55998902) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
PubChem CID55998902
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc3nc(Cl)ccc3c2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-13(2)22(28)25-18-8-4-15(5-9-18)21(27)14(3)30-23(29)17-6-10-19-16(12-17)7-11-20(24)26-19/h4-14H,1-3H3,(H,25,28)
InChIKeyAOPCNIHHKDNEGS-UHFFFAOYSA-N
XLogP4.91
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730251
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55999040
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730301
(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate
CID 55998643
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730337
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998901
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626710
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55365891
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609947
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41235805
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
CID 46812053
[2-(4-ethylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730169

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate (CID 55998902) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate is CC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc3nc(Cl)ccc3c2)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
The InChIKey is AOPCNIHHKDNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-13(2)22(28)25-18-8-4-15(5-9-18)21(27)14(3)30-23(29)17-6-10-19-16(12-17)7-11-20(24)26-19/h4-14H,1-3H3,(H,25,28).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate has a molecular weight of 424.88 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55998902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).