4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane

C30H46O3 — CID 144561195

IUPAC4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane
SMILESCC(c1ccc(OC(CC(C)(C)C)OC2CCOc3ccccc32)cc1)C(C)(C)C.CCC
InChIInChI=1S/C27H38O3.C3H8/c1-19(27(5,6)7)20-12-14-21(15-13-20)29-25(18-26(2,3)4)30-24-16-17-28-23-11-9-8-10-22(23)24;1-3-2/h8-15,19,24-25H,16-18H2,1-7H3;3H2,1-2H3
InChIKeyMHEJCHGEZUCDJI-UHFFFAOYSA-N
MW454.70 g/mol
LogP8.93
Rot. Bonds6

About 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane

4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane (PubChem CID 144561195) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane.

Molecular Properties

Compound Name4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane
PubChem CID144561195
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane
SMILESCC(c1ccc(OC(CC(C)(C)C)OC2CCOc3ccccc32)cc1)C(C)(C)C.CCC
InChIInChI=1S/C27H38O3.C3H8/c1-19(27(5,6)7)20-12-14-21(15-13-20)29-25(18-26(2,3)4)30-24-16-17-28-23-11-9-8-10-22(23)24;1-3-2/h8-15,19,24-25H,16-18H2,1-7H3;3H2,1-2H3
InChIKeyMHEJCHGEZUCDJI-UHFFFAOYSA-N
XLogP8.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene
CID 118423862
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate
CID 58031028
1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123233064
1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 104770351
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 81367470
1-(3,4-dihydro-2H-chromen-4-yl)-2-methylbutan-1-ol
CID 79446143
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol
CID 104769283
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methoxyphenyl)ethanol
CID 104769164
ethyl 2-[4-(3,4-dihydro-2H-chromen-4-yl)phenoxy]-2-phenoxyacetate
CID 54558409
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane?
The IUPAC name of 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane (CID 144561195) is 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane.
What is the SMILES notation for 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane?
The canonical SMILES for 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane is CC(c1ccc(OC(CC(C)(C)C)OC2CCOc3ccccc32)cc1)C(C)(C)C.CCC.
What is the InChIKey of 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane?
The InChIKey is MHEJCHGEZUCDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3.C3H8/c1-19(27(5,6)7)20-12-14-21(15-13-20)29-25(18-26(2,3)4)30-24-16-17-28-23-11-9-8-10-22(23)24;1-3-2/h8-15,19,24-25H,16-18H2,1-7H3;3H2,1-2H3.
What are the key properties of 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane?
4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane has a molecular weight of 454.70 g/mol, XLogP of 8.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3,3-dimethylbutan-2-yl)phenoxy]-3,3-dimethylbutoxy]-3,4-dihydro-2H-chromene;propane is sourced from PubChem (CID 144561195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).