methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate

C46H44N2O10 — CID 134134428

IUPACmethyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/Nc3ccccc3C(=O)OC)C(=O)C(O)=C4C(C)C)c(O)c21
InChIInChI=1S/C46H44N2O10/c1-21(2)33-27-17-23(5)35(41(51)37(27)29(39(49)43(33)53)19-47-31-15-11-9-13-25(31)45(55)57-7)36-24(6)18-28-34(22(3)4)44(54)40(50)30(38(28)42(36)52)20-48-32-16-12-10-14-26(32)46(56)58-8/h9-22,47-48,51-54H,1-8H3/b29-19-,30-20-
InChIKeyIBOFCGCKYMAGFE-NAZWXXJZSA-N
MW784.86 g/mol
LogP8.88
Rot. Bonds9

About methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate

methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate (PubChem CID 134134428) has the molecular formula C46H44N2O10 and a molecular weight of 784.86 g/mol. Its IUPAC name is methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate
PubChem CID134134428
Molecular FormulaC46H44N2O10
Molecular Weight784.86 g/mol
Exact Mass784.30
IUPAC Namemethyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/Nc3ccccc3C(=O)OC)C(=O)C(O)=C4C(C)C)c(O)c21
InChIInChI=1S/C46H44N2O10/c1-21(2)33-27-17-23(5)35(41(51)37(27)29(39(49)43(33)53)19-47-31-15-11-9-13-25(31)45(55)57-7)36-24(6)18-28-34(22(3)4)44(54)40(50)30(38(28)42(36)52)20-48-32-16-12-10-14-26(32)46(56)58-8/h9-22,47-48,51-54H,1-8H3/b29-19-,30-20-
InChIKeyIBOFCGCKYMAGFE-NAZWXXJZSA-N
XLogP8.88
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500784.86
LogP ≤ 58.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate (CID 134134428) is methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate is COC(=O)c1ccccc1N/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/Nc3ccccc3C(=O)OC)C(=O)C(O)=C4C(C)C)c(O)c21.
What is the InChIKey of methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate?
The InChIKey is IBOFCGCKYMAGFE-NAZWXXJZSA-N. The full InChI is InChI=1S/C46H44N2O10/c1-21(2)33-27-17-23(5)35(41(51)37(27)29(39(49)43(33)53)19-47-31-15-11-9-13-25(31)45(55)57-7)36-24(6)18-28-34(22(3)4)44(54)40(50)30(38(28)42(36)52)20-48-32-16-12-10-14-26(32)46(56)58-8/h9-22,47-48,51-54H,1-8H3/b29-19-,30-20-.
What are the key properties of methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate?
methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate has a molecular weight of 784.86 g/mol, XLogP of 8.88, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-[7-[(8Z)-1,6-dihydroxy-8-[(2-methoxycarbonylanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]benzoate is sourced from PubChem (CID 134134428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).