N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid

C40H37N5O4 — CID 87892792

IUPACN-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)NO)cc1)CNc1cnc2ccccc2c1.CC(=Cc1ccc(C(=O)O)cc1)CNc1cnc2ccccc2c1
InChIInChI=1S/C20H19N3O2.C20H18N2O2/c1-14(10-15-6-8-16(9-7-15)20(24)23-25)12-21-18-11-17-4-2-3-5-19(17)22-13-18;1-14(10-15-6-8-16(9-7-15)20(23)24)12-21-18-11-17-4-2-3-5-19(17)22-13-18/h2-11,13,21,25H,12H2,1H3,(H,23,24);2-11,13,21H,12H2,1H3,(H,23,24)
InChIKeyYBCTVJPMSJQJKX-UHFFFAOYSA-N
MW651.77 g/mol
LogP8.32
Rot. Bonds10

About N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid

N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid (PubChem CID 87892792) has the molecular formula C40H37N5O4 and a molecular weight of 651.77 g/mol. Its IUPAC name is N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound NameN-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid
PubChem CID87892792
Molecular FormulaC40H37N5O4
Molecular Weight651.77 g/mol
Exact Mass651.28
IUPAC NameN-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)NO)cc1)CNc1cnc2ccccc2c1.CC(=Cc1ccc(C(=O)O)cc1)CNc1cnc2ccccc2c1
InChIInChI=1S/C20H19N3O2.C20H18N2O2/c1-14(10-15-6-8-16(9-7-15)20(24)23-25)12-21-18-11-17-4-2-3-5-19(17)22-13-18;1-14(10-15-6-8-16(9-7-15)20(23)24)12-21-18-11-17-4-2-3-5-19(17)22-13-18/h2-11,13,21,25H,12H2,1H3,(H,23,24);2-11,13,21H,12H2,1H3,(H,23,24)
InChIKeyYBCTVJPMSJQJKX-UHFFFAOYSA-N
XLogP8.32
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 58.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid?
The IUPAC name of N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid (CID 87892792) is N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid is CC(=Cc1ccc(C(=O)NO)cc1)CNc1cnc2ccccc2c1.CC(=Cc1ccc(C(=O)O)cc1)CNc1cnc2ccccc2c1.
What is the InChIKey of N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid?
The InChIKey is YBCTVJPMSJQJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.C20H18N2O2/c1-14(10-15-6-8-16(9-7-15)20(24)23-25)12-21-18-11-17-4-2-3-5-19(17)22-13-18;1-14(10-15-6-8-16(9-7-15)20(23)24)12-21-18-11-17-4-2-3-5-19(17)22-13-18/h2-11,13,21,25H,12H2,1H3,(H,23,24);2-11,13,21H,12H2,1H3,(H,23,24).
What are the key properties of N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid?
N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid has a molecular weight of 651.77 g/mol, XLogP of 8.32, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 87892792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).