3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene

C24H26O3 — CID 163486795

IUPAC3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
SMILESCCCCOc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)cc1
InChIInChI=1S/C24H26O3/c1-4-5-14-25-20-9-6-17(7-10-20)19-15-18-8-11-22-21(23(18)26-16-19)12-13-24(2,3)27-22/h6-13,15H,4-5,14,16H2,1-3H3
InChIKeyLLQSYHHHOPTOSU-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.98
Rot. Bonds5

About 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene

3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene (PubChem CID 163486795) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
PubChem CID163486795
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
SMILESCCCCOc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)cc1
InChIInChI=1S/C24H26O3/c1-4-5-14-25-20-9-6-17(7-10-20)19-15-18-8-11-22-21(23(18)26-16-19)12-13-24(2,3)27-22/h6-13,15H,4-5,14,16H2,1-3H3
InChIKeyLLQSYHHHOPTOSU-UHFFFAOYSA-N
XLogP5.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene
CID 139397836
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-2-methylbenzene-1,3-diol
CID 139568700
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-3-phenylmethoxyphenol
CID 134419112
3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
CID 137440399
N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 164940284
[3-(5-methoxy-2,2-dimethylchromen-6-yl)-2H-chromen-7-yl] methanesulfonate
CID 142227179
8,8-dimethyl-3-(2-prop-2-enoxy-4-propoxyphenyl)-2,4-dihydropyrano[2,3-f]chromene-3,4-diol
CID 155795147
4-(5-methoxy-8,8-dimethyl-2H-pyrano[2,3-h]chromen-3-yl)benzene-1,3-diol
CID 139568713
9-hydroxy-8-[3-(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-1,4-dioxo-6-pentoxynaphthalen-2-yl]-3,3-dimethylbenzo[f]chromene-7,10-dione
CID 135886390
2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
CID 88976986
3-(4-chloro-2-phenylmethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene;8,8-dimethyl-3-[3-methyl-2,4-bis(phenylmethoxy)phenyl]-2H-pyrano[2,3-f]chromene;[2-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-5-ethylphenyl] 4-methylbenzenesulfonate;[2-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-5-methoxyphenyl] 4-methylbenzenesulfonate;[2-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-5-propylphenyl] 4-methylbenzenesulfonate;3-(4-fluoro-2-phenylmethoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
CID 160691056
7-methoxy-3-(4-methoxyphenyl)-2H-chromene
CID 58678829

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene?
The IUPAC name of 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene (CID 163486795) is 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene.
What is the SMILES notation for 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene?
The canonical SMILES for 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene is CCCCOc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene?
The InChIKey is LLQSYHHHOPTOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-4-5-14-25-20-9-6-17(7-10-20)19-15-18-8-11-22-21(23(18)26-16-19)12-13-24(2,3)27-22/h6-13,15H,4-5,14,16H2,1-3H3.
What are the key properties of 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene?
3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene has a molecular weight of 362.47 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene is sourced from PubChem (CID 163486795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).