3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane

C34H39NO4 — CID 58586829

IUPAC3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane
SMILES[C-]#[N+]c1ccc2c(c1)C(C)c1cc(COc3ccc(OCCCCCCOCC4(CC)COC4)cc3)ccc1-2
InChIInChI=1S/C34H39NO4/c1-4-34(23-37-24-34)22-36-17-7-5-6-8-18-38-28-11-13-29(14-12-28)39-21-26-9-15-30-31-16-10-27(35-3)20-33(31)25(2)32(30)19-26/h9-16,19-20,25H,4-8,17-18,21-24H2,1-2H3
InChIKeyXNMJUKHQHPOJKJ-UHFFFAOYSA-N
MW525.69 g/mol
LogP8.33
Rot. Bonds14

About 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane

3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane (PubChem CID 58586829) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane
PubChem CID58586829
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane
SMILES[C-]#[N+]c1ccc2c(c1)C(C)c1cc(COc3ccc(OCCCCCCOCC4(CC)COC4)cc3)ccc1-2
InChIInChI=1S/C34H39NO4/c1-4-34(23-37-24-34)22-36-17-7-5-6-8-18-38-28-11-13-29(14-12-28)39-21-26-9-15-30-31-16-10-27(35-3)20-33(31)25(2)32(30)19-26/h9-16,19-20,25H,4-8,17-18,21-24H2,1-2H3
InChIKeyXNMJUKHQHPOJKJ-UHFFFAOYSA-N
XLogP8.33
TPSA41.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane (CID 58586829) is 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane is [C-]#[N+]c1ccc2c(c1)C(C)c1cc(COc3ccc(OCCCCCCOCC4(CC)COC4)cc3)ccc1-2.
What is the InChIKey of 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane?
The InChIKey is XNMJUKHQHPOJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO4/c1-4-34(23-37-24-34)22-36-17-7-5-6-8-18-38-28-11-13-29(14-12-28)39-21-26-9-15-30-31-16-10-27(35-3)20-33(31)25(2)32(30)19-26/h9-16,19-20,25H,4-8,17-18,21-24H2,1-2H3.
What are the key properties of 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane?
3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane has a molecular weight of 525.69 g/mol, XLogP of 8.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[6-[4-[(7-isocyano-9-methyl-9H-fluoren-2-yl)methoxy]phenoxy]hexoxymethyl]oxetane is sourced from PubChem (CID 58586829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).