3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C20H17N3O5 — CID 155676123

IUPAC3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)C=Cc2ccnc3c(O)ccc([N+](=O)[O-])c23)cc1
InChIInChI=1S/C20H17N3O5/c1-28-15-5-2-13(3-6-15)12-22-18(25)9-4-14-10-11-21-20-17(24)8-7-16(19(14)20)23(26)27/h2-11,24H,12H2,1H3,(H,22,25)
InChIKeyPKIRMSCXVAMOSK-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.19
Rot. Bonds6

About 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 155676123) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID155676123
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)C=Cc2ccnc3c(O)ccc([N+](=O)[O-])c23)cc1
InChIInChI=1S/C20H17N3O5/c1-28-15-5-2-13(3-6-15)12-22-18(25)9-4-14-10-11-21-20-17(24)8-7-16(19(14)20)23(26)27/h2-11,24H,12H2,1H3,(H,22,25)
InChIKeyPKIRMSCXVAMOSK-UHFFFAOYSA-N
XLogP3.19
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
CID 31174918
(E)-N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6064379
N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4307222
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
(E)-3-(2-chloro-3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 45051346
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 712048
3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid
CID 166150154
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627

Frequently Asked Questions

What is the IUPAC name of 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 155676123) is 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)C=Cc2ccnc3c(O)ccc([N+](=O)[O-])c23)cc1.
What is the InChIKey of 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is PKIRMSCXVAMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-28-15-5-2-13(3-6-15)12-22-18(25)9-4-14-10-11-21-20-17(24)8-7-16(19(14)20)23(26)27/h2-11,24H,12H2,1H3,(H,22,25).
What are the key properties of 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 379.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-hydroxy-5-nitroquinolin-4-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 155676123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).