(3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

C33H34N2O5 — CID 135734466

IUPAC(3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccccc2OC)C2=C(CC(C)(C)CC2=O)N/1c1cc(OC)ccc1OC
InChIInChI=1S/C33H34N2O5/c1-33(2)18-24-29(25(36)19-33)28(22-13-9-10-14-26(22)39-4)30(31(37)20-11-7-6-8-12-20)32(34)35(24)23-17-21(38-3)15-16-27(23)40-5/h6-17,28,34,37H,18-19H2,1-5H3/b31-30+,34-32-
InChIKeyRWQKRFZCVUNQFK-YRWJTWMZSA-N
MW538.64 g/mol
LogP6.91
Rot. Bonds6

About (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

(3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135734466) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
PubChem CID135734466
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name(3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccccc2OC)C2=C(CC(C)(C)CC2=O)N/1c1cc(OC)ccc1OC
InChIInChI=1S/C33H34N2O5/c1-33(2)18-24-29(25(36)19-33)28(22-13-9-10-14-26(22)39-4)30(31(37)20-11-7-6-8-12-20)32(34)35(24)23-17-21(38-3)15-16-27(23)40-5/h6-17,28,34,37H,18-19H2,1-5H3/b31-30+,34-32-
InChIKeyRWQKRFZCVUNQFK-YRWJTWMZSA-N
XLogP6.91
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The IUPAC name of (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 135734466) is (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.
What is the SMILES notation for (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The canonical SMILES for (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccccc2OC)C2=C(CC(C)(C)CC2=O)N/1c1cc(OC)ccc1OC.
What is the InChIKey of (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
The InChIKey is RWQKRFZCVUNQFK-YRWJTWMZSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-33(2)18-24-29(25(36)19-33)28(22-13-9-10-14-26(22)39-4)30(31(37)20-11-7-6-8-12-20)32(34)35(24)23-17-21(38-3)15-16-27(23)40-5/h6-17,28,34,37H,18-19H2,1-5H3/b31-30+,34-32-.
What are the key properties of (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?
(3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 538.64 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135734466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).