3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

C44H35NO4 — CID 101274388

IUPAC3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESCCN(Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O
InChIInChI=1S/C44H35NO4/c1-2-45(25-31-23-29-13-5-9-17-35(29)41(43(31)48)39-33-15-7-3-11-27(33)19-21-37(39)46)26-32-24-30-14-6-10-18-36(30)42(44(32)49)40-34-16-8-4-12-28(34)20-22-38(40)47/h3-24,46-49H,2,25-26H2,1H3
InChIKeyFIPGVVMQRUXBFV-UHFFFAOYSA-N
MW641.77 g/mol
LogP10.48
Rot. Bonds7

About 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 101274388) has the molecular formula C44H35NO4 and a molecular weight of 641.77 g/mol. Its IUPAC name is 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID101274388
Molecular FormulaC44H35NO4
Molecular Weight641.77 g/mol
Exact Mass641.26
IUPAC Name3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESCCN(Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O
InChIInChI=1S/C44H35NO4/c1-2-45(25-31-23-29-13-5-9-17-35(29)41(43(31)48)39-33-15-7-3-11-27(33)19-21-37(39)46)26-32-24-30-14-6-10-18-36(30)42(44(32)49)40-34-16-8-4-12-28(34)20-22-38(40)47/h3-24,46-49H,2,25-26H2,1H3
InChIKeyFIPGVVMQRUXBFV-UHFFFAOYSA-N
XLogP10.48
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 101274388) is 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is CCN(Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O.
What is the InChIKey of 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is FIPGVVMQRUXBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35NO4/c1-2-45(25-31-23-29-13-5-9-17-35(29)41(43(31)48)39-33-15-7-3-11-27(33)19-21-37(39)46)26-32-24-30-14-6-10-18-36(30)42(44(32)49)40-34-16-8-4-12-28(34)20-22-38(40)47/h3-24,46-49H,2,25-26H2,1H3.
What are the key properties of 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 641.77 g/mol, XLogP of 10.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 101274388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).