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

C46H48N2O6 — CID 6323026

IUPAC(1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one
SMILESCCc1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C\Nc3ccccc3CC)C(=O)C(O)=C4C(C)C)c(O)c21
InChIInChI=1S/C46H48N2O6/c1-9-27-15-11-13-17-33(27)47-21-31-39-29(35(23(3)4)45(53)41(31)49)19-25(7)37(43(39)51)38-26(8)20-30-36(24(5)6)46(54)42(50)32(40(30)44(38)52)22-48-34-18-14-12-16-28(34)10-2/h11-24,47-48,51-54H,9-10H2,1-8H3/b31-21-,32-22+
InChIKeyJLIQNLFBLDNDNF-MXEGIGMXSA-N
MW724.90 g/mol
LogP10.43
Rot. Bonds9

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

(1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one (PubChem CID 6323026) has the molecular formula C46H48N2O6 and a molecular weight of 724.90 g/mol. Its IUPAC name is (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one.

Molecular Properties

Compound Name(1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one
PubChem CID6323026
Molecular FormulaC46H48N2O6
Molecular Weight724.90 g/mol
Exact Mass724.35
IUPAC Name(1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one
SMILESCCc1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C\Nc3ccccc3CC)C(=O)C(O)=C4C(C)C)c(O)c21
InChIInChI=1S/C46H48N2O6/c1-9-27-15-11-13-17-33(27)47-21-31-39-29(35(23(3)4)45(53)41(31)49)19-25(7)37(43(39)51)38-26(8)20-30-36(24(5)6)46(54)42(50)32(40(30)44(38)52)22-48-34-18-14-12-16-28(34)10-2/h11-24,47-48,51-54H,9-10H2,1-8H3/b31-21-,32-22+
InChIKeyJLIQNLFBLDNDNF-MXEGIGMXSA-N
XLogP10.43
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 510.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one?
The IUPAC name of (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one (CID 6323026) is (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one.
What is the SMILES notation for (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one?
The canonical SMILES for (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one is CCc1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C\Nc3ccccc3CC)C(=O)C(O)=C4C(C)C)c(O)c21.
What is the InChIKey of (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one?
The InChIKey is JLIQNLFBLDNDNF-MXEGIGMXSA-N. The full InChI is InChI=1S/C46H48N2O6/c1-9-27-15-11-13-17-33(27)47-21-31-39-29(35(23(3)4)45(53)41(31)49)19-25(7)37(43(39)51)38-26(8)20-30-36(24(5)6)46(54)42(50)32(40(30)44(38)52)22-48-34-18-14-12-16-28(34)10-2/h11-24,47-48,51-54H,9-10H2,1-8H3/b31-21-,32-22+.
What are the key properties of (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one?
(1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one has a molecular weight of 724.90 g/mol, XLogP of 10.43, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(2-ethylanilino)methylidene]-7-[(8E)-8-[(2-ethylanilino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one is sourced from PubChem (CID 6323026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).