N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide

C20H18N2O7 — CID 1259055

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1OC
InChIInChI=1S/C20H18N2O7/c1-27-17-5-3-12(9-18(17)28-2)7-8-21-19(23)15-11-13-10-14(22(25)26)4-6-16(13)29-20(15)24/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)
InChIKeyIIFFVJQINMJXQC-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.69
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 1259055) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
PubChem CID1259055
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1OC
InChIInChI=1S/C20H18N2O7/c1-27-17-5-3-12(9-18(17)28-2)7-8-21-19(23)15-11-13-10-14(22(25)26)4-6-16(13)29-20(15)24/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)
InChIKeyIIFFVJQINMJXQC-UHFFFAOYSA-N
XLogP2.69
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1424128
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
CID 22299683
7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide
CID 118708727
2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
6-nitro-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 714835
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
3-hydroxy-N-[2-[4-methoxy-3-(4-nitrophenyl)phenyl]ethyl]naphthalene-2-carboxamide
CID 11189942
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 5124367

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide (CID 1259055) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide is COc1ccc(CCNC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is IIFFVJQINMJXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-27-17-5-3-12(9-18(17)28-2)7-8-21-19(23)15-11-13-10-14(22(25)26)4-6-16(13)29-20(15)24/h3-6,9-11H,7-8H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1259055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).