(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one

C44H44N2O6 — CID 6323101

IUPAC(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one
SMILESCc1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C\Nc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21
InChIInChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20+
InChIKeyMCXDMGNXXINCKU-GOLAWLNDSA-N
MW696.84 g/mol
LogP9.92
Rot. Bonds7

About (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one

(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one (PubChem CID 6323101) has the molecular formula C44H44N2O6 and a molecular weight of 696.84 g/mol. Its IUPAC name is (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one.

Molecular Properties

Compound Name(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one
PubChem CID6323101
Molecular FormulaC44H44N2O6
Molecular Weight696.84 g/mol
Exact Mass696.32
IUPAC Name(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one
SMILESCc1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C\Nc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21
InChIInChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20+
InChIKeyMCXDMGNXXINCKU-GOLAWLNDSA-N
XLogP9.92
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 59.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one?
The IUPAC name of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one (CID 6323101) is (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one.
What is the SMILES notation for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one?
The canonical SMILES for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one is Cc1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C\Nc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21.
What is the InChIKey of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one?
The InChIKey is MCXDMGNXXINCKU-GOLAWLNDSA-N. The full InChI is InChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20+.
What are the key properties of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one?
(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one has a molecular weight of 696.84 g/mol, XLogP of 9.92, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-8-[(2-methylanilino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(2-methylanilino)methylidene]-4-propan-2-ylnaphthalen-2-one is sourced from PubChem (CID 6323101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).