(1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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

C50H56N2O6 — CID 134156599

IUPAC(1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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(C(C)(C)C)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(C(C)(C)C)cc1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C50H56N2O6/c1-25(2)37-33-21-27(5)39(45(55)41(33)35(43(53)47(37)57)23-51-31-17-13-29(14-18-31)49(7,8)9)40-28(6)22-34-38(26(3)4)48(58)44(54)36(42(34)46(40)56)24-52-32-19-15-30(16-20-32)50(10,11)12/h13-26,51-52,55-58H,1-12H3/b35-23-,36-24-
InChIKeyLPPRZXIEMLFVNO-RXCNPGAZSA-N
MW781.01 g/mol
LogP11.90
Rot. Bonds7

About (1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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 134156599) has the molecular formula C50H56N2O6 and a molecular weight of 781.01 g/mol. Its IUPAC name is (1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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 CID134156599
Molecular FormulaC50H56N2O6
Molecular Weight781.01 g/mol
Exact Mass780.41
IUPAC Name(1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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(C(C)(C)C)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(C(C)(C)C)cc1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C50H56N2O6/c1-25(2)37-33-21-27(5)39(45(55)41(33)35(43(53)47(37)57)23-51-31-17-13-29(14-18-31)49(7,8)9)40-28(6)22-34-38(26(3)4)48(58)44(54)36(42(34)46(40)56)24-52-32-19-15-30(16-20-32)50(10,11)12/h13-26,51-52,55-58H,1-12H3/b35-23-,36-24-
InChIKeyLPPRZXIEMLFVNO-RXCNPGAZSA-N
XLogP11.90
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.01
LogP ≤ 511.90
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-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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 134156599) is (1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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(C(C)(C)C)cc1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccc(C(C)(C)C)cc1)C(=O)C(O)=C2C(C)C.
What is the InChIKey of (1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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 LPPRZXIEMLFVNO-RXCNPGAZSA-N. The full InChI is InChI=1S/C50H56N2O6/c1-25(2)37-33-21-27(5)39(45(55)41(33)35(43(53)47(37)57)23-51-31-17-13-29(14-18-31)49(7,8)9)40-28(6)22-34-38(26(3)4)48(58)44(54)36(42(34)46(40)56)24-52-32-19-15-30(16-20-32)50(10,11)12/h13-26,51-52,55-58H,1-12H3/b35-23-,36-24-.
What are the key properties of (1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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 781.01 g/mol, XLogP of 11.90, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4-tert-butylanilino)methylidene]-7-[(8Z)-8-[(4-tert-butylanilino)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 134156599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).