4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline

C27H34N2O5 — CID 89063758

IUPAC4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline
SMILESCCCCOc1c(C)c(COc2cc(OC)cc(OCCC(C)(C)N=O)c2)nc2ccccc12
InChIInChI=1S/C27H34N2O5/c1-6-7-13-33-26-19(2)25(28-24-11-9-8-10-23(24)26)18-34-22-16-20(31-5)15-21(17-22)32-14-12-27(3,4)29-30/h8-11,15-17H,6-7,12-14,18H2,1-5H3
InChIKeyCGWLWPOBAXHYGI-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.62
Rot. Bonds13

About 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline

4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline (PubChem CID 89063758) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline.

Molecular Properties

Compound Name4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline
PubChem CID89063758
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline
SMILESCCCCOc1c(C)c(COc2cc(OC)cc(OCCC(C)(C)N=O)c2)nc2ccccc12
InChIInChI=1S/C27H34N2O5/c1-6-7-13-33-26-19(2)25(28-24-11-9-8-10-23(24)26)18-34-22-16-20(31-5)15-21(17-22)32-14-12-27(3,4)29-30/h8-11,15-17H,6-7,12-14,18H2,1-5H3
InChIKeyCGWLWPOBAXHYGI-UHFFFAOYSA-N
XLogP6.62
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline with MolForge

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Related Compounds

4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224
2-methyl-5-[3-[(3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]phenoxy]pentan-2-ol
CID 59527442
5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
CID 70839620
2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline
CID 70839521
(4-butoxy-6-methoxy-3-methylquinolin-2-yl)methanol
CID 70839350
4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline
CID 70839607
4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
CID 70839437
2-[[4-(3-methoxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-4-phenylmethoxyquinoline
CID 59526863
4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline
CID 70839489
2-(heptoxymethyl)-3-methyl-4-phenylmethoxyquinoline
CID 59527122
2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-1-piperidin-1-ylethanone
CID 70839407
(4-butoxy-3-methylquinolin-2-yl)methyl morpholine-4-carboxylate
CID 70839227

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline?
The IUPAC name of 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline (CID 89063758) is 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline.
What is the SMILES notation for 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline?
The canonical SMILES for 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline is CCCCOc1c(C)c(COc2cc(OC)cc(OCCC(C)(C)N=O)c2)nc2ccccc12.
What is the InChIKey of 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline?
The InChIKey is CGWLWPOBAXHYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-6-7-13-33-26-19(2)25(28-24-11-9-8-10-23(24)26)18-34-22-16-20(31-5)15-21(17-22)32-14-12-27(3,4)29-30/h8-11,15-17H,6-7,12-14,18H2,1-5H3.
What are the key properties of 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline?
4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline has a molecular weight of 466.58 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline is sourced from PubChem (CID 89063758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).