2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide

C26H20N4O4 — CID 6874756

IUPAC2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c2ccccc2n1
InChIInChI=1S/C26H20N4O4/c1-34-25-15-7-4-12-20(25)23-17-21(19-11-3-5-13-22(19)28-23)26(31)29-27-16-8-10-18-9-2-6-14-24(18)30(32)33/h2-17H,1H3,(H,29,31)/b10-8+,27-16+
InChIKeySQIVBEQXVLRKHY-CTJCDZIUSA-N
MW452.47 g/mol
LogP5.25
Rot. Bonds7

About 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide

2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide (PubChem CID 6874756) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide
PubChem CID6874756
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c2ccccc2n1
InChIInChI=1S/C26H20N4O4/c1-34-25-15-7-4-12-20(25)23-17-21(19-11-3-5-13-22(19)28-23)26(31)29-27-16-8-10-18-9-2-6-14-24(18)30(32)33/h2-17H,1H3,(H,29,31)/b10-8+,27-16+
InChIKeySQIVBEQXVLRKHY-CTJCDZIUSA-N
XLogP5.25
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide (CID 6874756) is 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide is COc1ccccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c2ccccc2n1.
What is the InChIKey of 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide?
The InChIKey is SQIVBEQXVLRKHY-CTJCDZIUSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-34-25-15-7-4-12-20(25)23-17-21(19-11-3-5-13-22(19)28-23)26(31)29-27-16-8-10-18-9-2-6-14-24(18)30(32)33/h2-17H,1H3,(H,29,31)/b10-8+,27-16+.
What are the key properties of 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide?
2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]quinoline-4-carboxamide is sourced from PubChem (CID 6874756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).