(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

C31H38N2O7 — CID 21217791

IUPAC(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
SMILESCCCCCCn1c(=O)c(O)c(OCC=C(C)C)c2ccc(NC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)cc21
InChIInChI=1S/C31H38N2O7/c1-6-7-8-9-15-33-24-19-22(11-12-23(24)30(29(36)31(33)37)40-16-14-20(2)3)32-27(34)13-10-21-17-25(38-4)28(35)26(18-21)39-5/h10-14,17-19,35-36H,6-9,15-16H2,1-5H3,(H,32,34)/b13-10+
InChIKeyNTNFKGHIUWVWEW-JLHYYAGUSA-N
MW550.65 g/mol
LogP6.01
Rot. Bonds13

About (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 21217791) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID21217791
Molecular FormulaC31H38N2O7
Molecular Weight550.65 g/mol
Exact Mass550.27
IUPAC Name(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
SMILESCCCCCCn1c(=O)c(O)c(OCC=C(C)C)c2ccc(NC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)cc21
InChIInChI=1S/C31H38N2O7/c1-6-7-8-9-15-33-24-19-22(11-12-23(24)30(29(36)31(33)37)40-16-14-20(2)3)32-27(34)13-10-21-17-25(38-4)28(35)26(18-21)39-5/h10-14,17-19,35-36H,6-9,15-16H2,1-5H3,(H,32,34)/b13-10+
InChIKeyNTNFKGHIUWVWEW-JLHYYAGUSA-N
XLogP6.01
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-hydroxy-7-(methylamino)-4-(3-methylbut-2-enoxy)quinolin-2-one
CID 23301062
(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300470
N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 70251869
(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300713
(E)-N-(1-hexyl-4-hydroxy-2-oxo-3-prop-2-enoxyquinolin-7-yl)-3-phenylprop-2-enamide
CID 54713911
[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate
CID 23301167
N-(1-hexyl-3,4-dimethoxy-2-oxoquinolin-7-yl)acetamide
CID 21217778
7-amino-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-hydroxyquinolin-2-one
CID 23300129
N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 54572786
N-(1-butyl-4-hexoxy-3-hydroxy-2-oxoquinolin-7-yl)benzamide
CID 23300520
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide
CID 67309500
4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54549871

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide (CID 21217791) is (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide is CCCCCCn1c(=O)c(O)c(OCC=C(C)C)c2ccc(NC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)cc21.
What is the InChIKey of (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is NTNFKGHIUWVWEW-JLHYYAGUSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-6-7-8-9-15-33-24-19-22(11-12-23(24)30(29(36)31(33)37)40-16-14-20(2)3)32-27(34)13-10-21-17-25(38-4)28(35)26(18-21)39-5/h10-14,17-19,35-36H,6-9,15-16H2,1-5H3,(H,32,34)/b13-10+.
What are the key properties of (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 550.65 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 21217791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).