3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

C46H48N2O8 — CID 177105971

IUPAC3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/CCOc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CCOc3ccccc3)c2c1O
InChIInChI=1S/C46H48N2O8/c1-25(2)35-31-21-27(5)37(43(51)39(31)33(41(49)45(35)53)23-47-17-19-55-29-13-9-7-10-14-29)38-28(6)22-32-36(26(3)4)46(54)42(50)34(40(32)44(38)52)24-48-18-20-56-30-15-11-8-12-16-30/h7-16,21-26,49-54H,17-20H2,1-6H3/b47-23+,48-24+
InChIKeyUCBICHHDQONPAL-AXITZHBMSA-N
MW756.90 g/mol
LogP9.75
Rot. Bonds13

About 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol (PubChem CID 177105971) has the molecular formula C46H48N2O8 and a molecular weight of 756.90 g/mol. Its IUPAC name is 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol.

Molecular Properties

Compound Name3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
PubChem CID177105971
Molecular FormulaC46H48N2O8
Molecular Weight756.90 g/mol
Exact Mass756.34
IUPAC Name3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/CCOc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CCOc3ccccc3)c2c1O
InChIInChI=1S/C46H48N2O8/c1-25(2)35-31-21-27(5)37(43(51)39(31)33(41(49)45(35)53)23-47-17-19-55-29-13-9-7-10-14-29)38-28(6)22-32-36(26(3)4)46(54)42(50)34(40(32)44(38)52)24-48-18-20-56-30-15-11-8-12-16-30/h7-16,21-26,49-54H,17-20H2,1-6H3/b47-23+,48-24+
InChIKeyUCBICHHDQONPAL-AXITZHBMSA-N
XLogP9.75
TPSA164.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.90
LogP ≤ 59.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The IUPAC name of 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol (CID 177105971) is 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol.
What is the SMILES notation for 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The canonical SMILES for 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/CCOc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CCOc3ccccc3)c2c1O.
What is the InChIKey of 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The InChIKey is UCBICHHDQONPAL-AXITZHBMSA-N. The full InChI is InChI=1S/C46H48N2O8/c1-25(2)35-31-21-27(5)37(43(51)39(31)33(41(49)45(35)53)23-47-17-19-55-29-13-9-7-10-14-29)38-28(6)22-32-36(26(3)4)46(54)42(50)34(40(32)44(38)52)24-48-18-20-56-30-15-11-8-12-16-30/h7-16,21-26,49-54H,17-20H2,1-6H3/b47-23+,48-24+.
What are the key properties of 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol has a molecular weight of 756.90 g/mol, XLogP of 9.75, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol is sourced from PubChem (CID 177105971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).