9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate

C26H37NO5S — CID 22033391

IUPAC9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate
SMILESCOc1ccc2c(c1)OCC(C)(c1ccncc1)C2CCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C26H37NO5S/c1-26(21-14-16-27-17-15-21)20-31-25-19-22(30-2)12-13-23(25)24(26)11-9-7-5-4-6-8-10-18-32-33(3,28)29/h12-17,19,24H,4-11,18,20H2,1-3H3
InChIKeyAKJWAEJHXSEYAW-UHFFFAOYSA-N
MW475.65 g/mol
LogP5.62
Rot. Bonds13

About 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate

9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate (PubChem CID 22033391) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate.

Molecular Properties

Compound Name9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate
PubChem CID22033391
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate
SMILESCOc1ccc2c(c1)OCC(C)(c1ccncc1)C2CCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C26H37NO5S/c1-26(21-14-16-27-17-15-21)20-31-25-19-22(30-2)12-13-23(25)24(26)11-9-7-5-4-6-8-10-18-32-33(3,28)29/h12-17,19,24H,4-11,18,20H2,1-3H3
InChIKeyAKJWAEJHXSEYAW-UHFFFAOYSA-N
XLogP5.62
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate?
The IUPAC name of 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate (CID 22033391) is 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate.
What is the SMILES notation for 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate?
The canonical SMILES for 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate is COc1ccc2c(c1)OCC(C)(c1ccncc1)C2CCCCCCCCCOS(C)(=O)=O.
What is the InChIKey of 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate?
The InChIKey is AKJWAEJHXSEYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-26(21-14-16-27-17-15-21)20-31-25-19-22(30-2)12-13-23(25)24(26)11-9-7-5-4-6-8-10-18-32-33(3,28)29/h12-17,19,24H,4-11,18,20H2,1-3H3.
What are the key properties of 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate?
9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate has a molecular weight of 475.65 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7-methoxy-3-methyl-3-pyridin-4-yl-2,4-dihydrochromen-4-yl)nonyl methanesulfonate is sourced from PubChem (CID 22033391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).