3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol

C46H36N2O4 — CID 135427373

IUPAC3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
SMILESCOc1ccc2ccccc2c1-c1c(O)c(/C=N/CC/N=C/c2cc3ccccc3c(-c3c(OC)ccc4ccccc34)c2O)cc2ccccc12
InChIInChI=1S/C46H36N2O4/c1-51-39-21-19-29-11-3-7-15-35(29)41(39)43-37-17-9-5-13-31(37)25-33(45(43)49)27-47-23-24-48-28-34-26-32-14-6-10-18-38(32)44(46(34)50)42-36-16-8-4-12-30(36)20-22-40(42)52-2/h3-22,25-28,49-50H,23-24H2,1-2H3/b47-27+,48-28+
InChIKeyJVVXULZEQFZXJB-KKSZLVDWSA-N
MW680.80 g/mol
LogP10.60
Rot. Bonds9

About 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol

3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 135427373) has the molecular formula C46H36N2O4 and a molecular weight of 680.80 g/mol. Its IUPAC name is 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID135427373
Molecular FormulaC46H36N2O4
Molecular Weight680.80 g/mol
Exact Mass680.27
IUPAC Name3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
SMILESCOc1ccc2ccccc2c1-c1c(O)c(/C=N/CC/N=C/c2cc3ccccc3c(-c3c(OC)ccc4ccccc34)c2O)cc2ccccc12
InChIInChI=1S/C46H36N2O4/c1-51-39-21-19-29-11-3-7-15-35(29)41(39)43-37-17-9-5-13-31(37)25-33(45(43)49)27-47-23-24-48-28-34-26-32-14-6-10-18-38(32)44(46(34)50)42-36-16-8-4-12-30(36)20-22-40(42)52-2/h3-22,25-28,49-50H,23-24H2,1-2H3/b47-27+,48-28+
InChIKeyJVVXULZEQFZXJB-KKSZLVDWSA-N
XLogP10.60
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol (CID 135427373) is 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol is COc1ccc2ccccc2c1-c1c(O)c(/C=N/CC/N=C/c2cc3ccccc3c(-c3c(OC)ccc4ccccc34)c2O)cc2ccccc12.
What is the InChIKey of 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is JVVXULZEQFZXJB-KKSZLVDWSA-N. The full InChI is InChI=1S/C46H36N2O4/c1-51-39-21-19-29-11-3-7-15-35(29)41(39)43-37-17-9-5-13-31(37)25-33(45(43)49)27-47-23-24-48-28-34-26-32-14-6-10-18-38(32)44(46(34)50)42-36-16-8-4-12-30(36)20-22-40(42)52-2/h3-22,25-28,49-50H,23-24H2,1-2H3/b47-27+,48-28+.
What are the key properties of 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol?
3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 680.80 g/mol, XLogP of 10.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]ethyliminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 135427373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).