(3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

C30H25Cl3N2O3 — CID 135815546

IUPAC(3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(OC)cc2)/C(c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C
InChIInChI=1S/C30H25Cl3N2O3/c1-16-21(32)5-3-6-23(16)35-24-7-4-8-25(36)27(24)26(20-14-11-18(31)15-22(20)33)28(30(35)34)29(37)17-9-12-19(38-2)13-10-17/h3,5-6,9-15,26,34,37H,4,7-8H2,1-2H3/b29-28+,34-30-
InChIKeyVTNPAXQEOYCETB-ANWIBCCMSA-N
MW567.90 g/mol
LogP8.52
Rot. Bonds4

About (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

(3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135815546) has the molecular formula C30H25Cl3N2O3 and a molecular weight of 567.90 g/mol. Its IUPAC name is (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135815546
Molecular FormulaC30H25Cl3N2O3
Molecular Weight567.90 g/mol
Exact Mass566.09
IUPAC Name(3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(OC)cc2)/C(c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C
InChIInChI=1S/C30H25Cl3N2O3/c1-16-21(32)5-3-6-23(16)35-24-7-4-8-25(36)27(24)26(20-14-11-18(31)15-22(20)33)28(30(35)34)29(37)17-9-12-19(38-2)13-10-17/h3,5-6,9-15,26,34,37H,4,7-8H2,1-2H3/b29-28+,34-30-
InChIKeyVTNPAXQEOYCETB-ANWIBCCMSA-N
XLogP8.52
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 135815546) is (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(OC)cc2)/C(c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C.
What is the InChIKey of (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is VTNPAXQEOYCETB-ANWIBCCMSA-N. The full InChI is InChI=1S/C30H25Cl3N2O3/c1-16-21(32)5-3-6-23(16)35-24-7-4-8-25(36)27(24)26(20-14-11-18(31)15-22(20)33)28(30(35)34)29(37)17-9-12-19(38-2)13-10-17/h3,5-6,9-15,26,34,37H,4,7-8H2,1-2H3/b29-28+,34-30-.
What are the key properties of (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 567.90 g/mol, XLogP of 8.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135815546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).