3-benzyl-2-methyl-7-pentoxychromen-4-one

C22H24O3 — CID 86159473

IUPAC3-benzyl-2-methyl-7-pentoxychromen-4-one
SMILESCCCCCOc1ccc2c(=O)c(Cc3ccccc3)c(C)oc2c1
InChIInChI=1S/C22H24O3/c1-3-4-8-13-24-18-11-12-19-21(15-18)25-16(2)20(22(19)23)14-17-9-6-5-7-10-17/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3
InChIKeyJRKMKEOSWHIEHW-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.26
Rot. Bonds7

About 3-benzyl-2-methyl-7-pentoxychromen-4-one

3-benzyl-2-methyl-7-pentoxychromen-4-one (PubChem CID 86159473) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-benzyl-2-methyl-7-pentoxychromen-4-one.

Molecular Properties

Compound Name3-benzyl-2-methyl-7-pentoxychromen-4-one
PubChem CID86159473
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name3-benzyl-2-methyl-7-pentoxychromen-4-one
SMILESCCCCCOc1ccc2c(=O)c(Cc3ccccc3)c(C)oc2c1
InChIInChI=1S/C22H24O3/c1-3-4-8-13-24-18-11-12-19-21(15-18)25-16(2)20(22(19)23)14-17-9-6-5-7-10-17/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3
InChIKeyJRKMKEOSWHIEHW-UHFFFAOYSA-N
XLogP5.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-7-pentoxychromen-4-one
CID 86159504
3-benzyl-7-hydroxy-2-methylchromen-4-one
CID 86159483
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
6-decoxy-4-methylchromen-2-one
CID 3818631
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 118149901
acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran
CID 161038813
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-methyl-3-phenylchromen-4-one
CID 10413131
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
2-(1-amino-2-methylpropyl)-3-benzyl-7-methoxychromen-4-one
CID 89058488

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-7-pentoxychromen-4-one?
The IUPAC name of 3-benzyl-2-methyl-7-pentoxychromen-4-one (CID 86159473) is 3-benzyl-2-methyl-7-pentoxychromen-4-one.
What is the SMILES notation for 3-benzyl-2-methyl-7-pentoxychromen-4-one?
The canonical SMILES for 3-benzyl-2-methyl-7-pentoxychromen-4-one is CCCCCOc1ccc2c(=O)c(Cc3ccccc3)c(C)oc2c1.
What is the InChIKey of 3-benzyl-2-methyl-7-pentoxychromen-4-one?
The InChIKey is JRKMKEOSWHIEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-3-4-8-13-24-18-11-12-19-21(15-18)25-16(2)20(22(19)23)14-17-9-6-5-7-10-17/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3.
What are the key properties of 3-benzyl-2-methyl-7-pentoxychromen-4-one?
3-benzyl-2-methyl-7-pentoxychromen-4-one has a molecular weight of 336.43 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-7-pentoxychromen-4-one is sourced from PubChem (CID 86159473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).