4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene

C24H32O3 — CID 118423862

IUPAC4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene
SMILESCCC(C)c1ccc(OC(OC2CCOc3ccccc32)C(C)(C)C)cc1
InChIInChI=1S/C24H32O3/c1-6-17(2)18-11-13-19(14-12-18)26-23(24(3,4)5)27-22-15-16-25-21-10-8-7-9-20(21)22/h7-14,17,22-23H,6,15-16H2,1-5H3
InChIKeyGCGPZXSFDMEBQL-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.49
Rot. Bonds6

About 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene

4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene (PubChem CID 118423862) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene
PubChem CID118423862
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene
SMILESCCC(C)c1ccc(OC(OC2CCOc3ccccc32)C(C)(C)C)cc1
InChIInChI=1S/C24H32O3/c1-6-17(2)18-11-13-19(14-12-18)26-23(24(3,4)5)27-22-15-16-25-21-10-8-7-9-20(21)22/h7-14,17,22-23H,6,15-16H2,1-5H3
InChIKeyGCGPZXSFDMEBQL-UHFFFAOYSA-N
XLogP6.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.49
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene (CID 118423862) is 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene is CCC(C)c1ccc(OC(OC2CCOc3ccccc32)C(C)(C)C)cc1.
What is the InChIKey of 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene?
The InChIKey is GCGPZXSFDMEBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-6-17(2)18-11-13-19(14-12-18)26-23(24(3,4)5)27-22-15-16-25-21-10-8-7-9-20(21)22/h7-14,17,22-23H,6,15-16H2,1-5H3.
What are the key properties of 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene?
4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene has a molecular weight of 368.52 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 118423862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).