(1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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

C42H38F2N2O6 — CID 144917555

IUPAC(1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccc(F)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(F)cc1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C42H38F2N2O6/c1-19(2)31-27-15-21(5)33(39(49)35(27)29(37(47)41(31)51)17-45-25-11-7-23(43)8-12-25)34-22(6)16-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-46-26-13-9-24(44)10-14-26/h7-20,45-46,49-52H,1-6H3/b29-17-,30-18+
InChIKeyWHOKPIOVZMCXOW-QCOHSWCKSA-N
MW704.77 g/mol
LogP9.58
Rot. Bonds7

About (1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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 144917555) has the molecular formula C42H38F2N2O6 and a molecular weight of 704.77 g/mol. Its IUPAC name is (1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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 CID144917555
Molecular FormulaC42H38F2N2O6
Molecular Weight704.77 g/mol
Exact Mass704.27
IUPAC Name(1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccc(F)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(F)cc1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C42H38F2N2O6/c1-19(2)31-27-15-21(5)33(39(49)35(27)29(37(47)41(31)51)17-45-25-11-7-23(43)8-12-25)34-22(6)16-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-46-26-13-9-24(44)10-14-26/h7-20,45-46,49-52H,1-6H3/b29-17-,30-18+
InChIKeyWHOKPIOVZMCXOW-QCOHSWCKSA-N
XLogP9.58
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 59.58
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-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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 144917555) is (1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccc(F)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(F)cc1)C(=O)C(O)=C2C(C)C.
What is the InChIKey of (1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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 WHOKPIOVZMCXOW-QCOHSWCKSA-N. The full InChI is InChI=1S/C42H38F2N2O6/c1-19(2)31-27-15-21(5)33(39(49)35(27)29(37(47)41(31)51)17-45-25-11-7-23(43)8-12-25)34-22(6)16-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-46-26-13-9-24(44)10-14-26/h7-20,45-46,49-52H,1-6H3/b29-17-,30-18+.
What are the key properties of (1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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 704.77 g/mol, XLogP of 9.58, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4-fluoroanilino)methylidene]-7-[(8E)-8-[(4-fluoroanilino)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 144917555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).