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

C44H38F6N2O8 — CID 144917533

IUPAC(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C44H38F6N2O8/c1-19(2)31-27-15-21(5)33(39(55)35(27)29(37(53)41(31)57)17-51-23-7-11-25(12-8-23)59-43(45,46)47)34-22(6)16-28-32(20(3)4)42(58)38(54)30(36(28)40(34)56)18-52-24-9-13-26(14-10-24)60-44(48,49)50/h7-20,51-52,55-58H,1-6H3/b29-17-,30-18+
InChIKeyNXQKENRWEWIUMO-QCOHSWCKSA-N
MW836.78 g/mol
LogP11.10
Rot. Bonds9

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

(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one (PubChem CID 144917533) has the molecular formula C44H38F6N2O8 and a molecular weight of 836.78 g/mol. Its IUPAC name is (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one.

Molecular Properties

Compound Name(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one
PubChem CID144917533
Molecular FormulaC44H38F6N2O8
Molecular Weight836.78 g/mol
Exact Mass836.25
IUPAC Name(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C44H38F6N2O8/c1-19(2)31-27-15-21(5)33(39(55)35(27)29(37(53)41(31)57)17-51-23-7-11-25(12-8-23)59-43(45,46)47)34-22(6)16-28-32(20(3)4)42(58)38(54)30(36(28)40(34)56)18-52-24-9-13-26(14-10-24)60-44(48,49)50/h7-20,51-52,55-58H,1-6H3/b29-17-,30-18+
InChIKeyNXQKENRWEWIUMO-QCOHSWCKSA-N
XLogP11.10
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.78
LogP ≤ 511.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one?
The IUPAC name of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one (CID 144917533) is (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one.
What is the SMILES notation for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one?
The canonical SMILES for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(OC(F)(F)F)cc1)C(=O)C(O)=C2C(C)C.
What is the InChIKey of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one?
The InChIKey is NXQKENRWEWIUMO-QCOHSWCKSA-N. The full InChI is InChI=1S/C44H38F6N2O8/c1-19(2)31-27-15-21(5)33(39(55)35(27)29(37(53)41(31)57)17-51-23-7-11-25(12-8-23)59-43(45,46)47)34-22(6)16-28-32(20(3)4)42(58)38(54)30(36(28)40(34)56)18-52-24-9-13-26(14-10-24)60-44(48,49)50/h7-20,51-52,55-58H,1-6H3/b29-17-,30-18+.
What are the key properties of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one?
(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one has a molecular weight of 836.78 g/mol, XLogP of 11.10, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[4-(trifluoromethoxy)anilino]methylidene]naphthalen-2-one is sourced from PubChem (CID 144917533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).