(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one

C33H33N3O8 — CID 135420277

IUPAC(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(OC)cc2)/C(c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)N/1c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C33H33N3O8/c1-18-9-12-21(36(39)40)17-24(18)35-23-7-6-8-25(37)29(23)28(20-15-26(42-3)32(44-5)27(16-20)43-4)30(33(35)34)31(38)19-10-13-22(41-2)14-11-19/h9-17,28,34,38H,6-8H2,1-5H3/b31-30+,34-33-
InChIKeyJIEYULLQPRSUAH-ZPRKJMLDSA-N
MW599.64 g/mol
LogP6.50
Rot. Bonds8

About (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one

(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135420277) has the molecular formula C33H33N3O8 and a molecular weight of 599.64 g/mol. Its IUPAC name is (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135420277
Molecular FormulaC33H33N3O8
Molecular Weight599.64 g/mol
Exact Mass599.23
IUPAC Name(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(OC)cc2)/C(c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)N/1c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C33H33N3O8/c1-18-9-12-21(36(39)40)17-24(18)35-23-7-6-8-25(37)29(23)28(20-15-26(42-3)32(44-5)27(16-20)43-4)30(33(35)34)31(38)19-10-13-22(41-2)14-11-19/h9-17,28,34,38H,6-8H2,1-5H3/b31-30+,34-33-
InChIKeyJIEYULLQPRSUAH-ZPRKJMLDSA-N
XLogP6.50
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 135420277) is (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(OC)cc2)/C(c2cc(OC)c(OC)c(OC)c2)C2=C(CCCC2=O)N/1c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is JIEYULLQPRSUAH-ZPRKJMLDSA-N. The full InChI is InChI=1S/C33H33N3O8/c1-18-9-12-21(36(39)40)17-24(18)35-23-7-6-8-25(37)29(23)28(20-15-26(42-3)32(44-5)27(16-20)43-4)30(33(35)34)31(38)19-10-13-22(41-2)14-11-19/h9-17,28,34,38H,6-8H2,1-5H3/b31-30+,34-33-.
What are the key properties of (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 599.64 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135420277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).