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

C42H40N2O8 — CID 144917535

IUPAC(1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1cccc(O)c1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cccc(O)c1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C42H40N2O8/c1-19(2)31-27-13-21(5)33(39(49)35(27)29(37(47)41(31)51)17-43-23-9-7-11-25(45)15-23)34-22(6)14-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-44-24-10-8-12-26(46)16-24/h7-20,43-46,49-52H,1-6H3/b29-17-,30-18+
InChIKeyPTOLSFWNHCHRSB-QCOHSWCKSA-N
MW700.79 g/mol
LogP8.71
Rot. Bonds7

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

(1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one (PubChem CID 144917535) has the molecular formula C42H40N2O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is (1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one.

Molecular Properties

Compound Name(1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one
PubChem CID144917535
Molecular FormulaC42H40N2O8
Molecular Weight700.79 g/mol
Exact Mass700.28
IUPAC Name(1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1cccc(O)c1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cccc(O)c1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C42H40N2O8/c1-19(2)31-27-13-21(5)33(39(49)35(27)29(37(47)41(31)51)17-43-23-9-7-11-25(45)15-23)34-22(6)14-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-44-24-10-8-12-26(46)16-24/h7-20,43-46,49-52H,1-6H3/b29-17-,30-18+
InChIKeyPTOLSFWNHCHRSB-QCOHSWCKSA-N
XLogP8.71
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 58.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one?
The IUPAC name of (1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one (CID 144917535) is (1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one.
What is the SMILES notation for (1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one?
The canonical SMILES for (1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1cccc(O)c1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cccc(O)c1)C(=O)C(O)=C2C(C)C.
What is the InChIKey of (1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one?
The InChIKey is PTOLSFWNHCHRSB-QCOHSWCKSA-N. The full InChI is InChI=1S/C42H40N2O8/c1-19(2)31-27-13-21(5)33(39(49)35(27)29(37(47)41(31)51)17-43-23-9-7-11-25(45)15-23)34-22(6)14-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-44-24-10-8-12-26(46)16-24/h7-20,43-46,49-52H,1-6H3/b29-17-,30-18+.
What are the key properties of (1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one?
(1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one has a molecular weight of 700.79 g/mol, XLogP of 8.71, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one is sourced from PubChem (CID 144917535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).