5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one

C21H23NO3 — CID 164626287

IUPAC5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one
SMILESCCCCCc1cc(OC)c2cc(Cc3ccncc3)c(=O)oc2c1
InChIInChI=1S/C21H23NO3/c1-3-4-5-6-16-12-19(24-2)18-14-17(21(23)25-20(18)13-16)11-15-7-9-22-10-8-15/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeyISCAIPJNPCMLMO-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.52
Rot. Bonds7

About 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one

5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one (PubChem CID 164626287) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one
PubChem CID164626287
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one
SMILESCCCCCc1cc(OC)c2cc(Cc3ccncc3)c(=O)oc2c1
InChIInChI=1S/C21H23NO3/c1-3-4-5-6-16-12-19(24-2)18-14-17(21(23)25-20(18)13-16)11-15-7-9-22-10-8-15/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeyISCAIPJNPCMLMO-UHFFFAOYSA-N
XLogP4.52
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-methoxy-7-pentylchromen-2-one
CID 70677805
3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one
CID 71682950
3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one
CID 70677959
4-(2,6-dimethoxy-4-pentylphenyl)pyridine
CID 178159447
7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one
CID 138453558
CID 66930918
CID 66930918
3-(2-bromoethyl)-5-hydroxy-7-pentylchromen-2-one
CID 15128466
5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one
CID 70678098
3-methoxy-4-pentylpyridine
CID 170214218
3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 147832089
2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 87717037
2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 5161769

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one?
The IUPAC name of 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one (CID 164626287) is 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one.
What is the SMILES notation for 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one?
The canonical SMILES for 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one is CCCCCc1cc(OC)c2cc(Cc3ccncc3)c(=O)oc2c1.
What is the InChIKey of 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one?
The InChIKey is ISCAIPJNPCMLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-4-5-6-16-12-19(24-2)18-14-17(21(23)25-20(18)13-16)11-15-7-9-22-10-8-15/h7-10,12-14H,3-6,11H2,1-2H3.
What are the key properties of 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one?
5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one has a molecular weight of 337.42 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one is sourced from PubChem (CID 164626287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).