3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol

C24H35NO4 — CID 155568163

IUPAC3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol
SMILESCCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnoc1-2
InChIInChI=1S/C24H35NO4/c1-6-7-8-9-11-23(2,3)17-14-19(27-13-10-12-26)21-20(15-17)28-24(4,5)18-16-25-29-22(18)21/h14-16,26H,6-13H2,1-5H3
InChIKeyJDHQJYQOJVPVHO-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.98
Rot. Bonds10

About 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol

3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol (PubChem CID 155568163) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol
PubChem CID155568163
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol
SMILESCCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnoc1-2
InChIInChI=1S/C24H35NO4/c1-6-7-8-9-11-23(2,3)17-14-19(27-13-10-12-26)21-20(15-17)28-24(4,5)18-16-25-29-22(18)21/h14-16,26H,6-13H2,1-5H3
InChIKeyJDHQJYQOJVPVHO-UHFFFAOYSA-N
XLogP5.98
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol with MolForge

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Related Compounds

methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
CID 10597702
2-[4-(2-methyloctan-2-yl)phenoxy]ethanol
CID 102437281
1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
CID 155461252
[(2S,6S)-5-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-1-methyl-3-tricyclo[4.1.0.02,7]hept-3-enyl]methanol
CID 143568824
1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one
CID 12895760
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
CID 155461471
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol?
The IUPAC name of 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol (CID 155568163) is 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol is CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnoc1-2.
What is the InChIKey of 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol?
The InChIKey is JDHQJYQOJVPVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-6-7-8-9-11-23(2,3)17-14-19(27-13-10-12-26)21-20(15-17)28-24(4,5)18-16-25-29-22(18)21/h14-16,26H,6-13H2,1-5H3.
What are the key properties of 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol?
3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol has a molecular weight of 401.55 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazol-9-yl]oxypropan-1-ol is sourced from PubChem (CID 155568163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).