3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran

C24H28O3 — CID 121241934

IUPAC3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran
SMILESCC#COc1ccc2c(oc3c(C)c(OCCCCCCC)ccc32)c1C
InChIInChI=1S/C24H28O3/c1-5-7-8-9-10-16-26-22-14-12-20-19-11-13-21(25-15-6-2)17(3)23(19)27-24(20)18(22)4/h11-14H,5,7-10,16H2,1-4H3
InChIKeyRELHPPQHGFPEHC-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.91
Rot. Bonds8

About 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran

3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran (PubChem CID 121241934) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran.

Molecular Properties

Compound Name3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran
PubChem CID121241934
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran
SMILESCC#COc1ccc2c(oc3c(C)c(OCCCCCCC)ccc32)c1C
InChIInChI=1S/C24H28O3/c1-5-7-8-9-10-16-26-22-14-12-20-19-11-13-21(25-15-6-2)17(3)23(19)27-24(20)18(22)4/h11-14H,5,7-10,16H2,1-4H3
InChIKeyRELHPPQHGFPEHC-UHFFFAOYSA-N
XLogP6.91
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-pentoxy-7-prop-1-ynoxydibenzothiophene;4,6-dimethyl-3-propoxy-7-prop-1-ynoxydibenzothiophene;3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene;3-hexoxy-4,6-dimethyl-7-prop-1-ynoxydibenzothiophene
CID 159295512
3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
4,6-difluoro-3-(4-methylpentoxy)-7-prop-1-ynoxydibenzofuran
CID 121242008
3-ethoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372758
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1,4-didodecoxynaphthalene
CID 21304164
(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol
CID 125490766
3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione
CID 142111777
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
3-butoxy-4,6-difluoro-7-methoxydibenzofuran
CID 121245755

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran?
The IUPAC name of 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran (CID 121241934) is 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran.
What is the SMILES notation for 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran?
The canonical SMILES for 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran is CC#COc1ccc2c(oc3c(C)c(OCCCCCCC)ccc32)c1C.
What is the InChIKey of 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran?
The InChIKey is RELHPPQHGFPEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-5-7-8-9-10-16-26-22-14-12-20-19-11-13-21(25-15-6-2)17(3)23(19)27-24(20)18(22)4/h11-14H,5,7-10,16H2,1-4H3.
What are the key properties of 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran?
3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran has a molecular weight of 364.49 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-4,6-dimethyl-7-prop-1-ynoxydibenzofuran is sourced from PubChem (CID 121241934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).