(2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one

C26H34O4 — CID 67876187

IUPAC(2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one
SMILESCCCCCCCCOc1ccc(-c2ccc3c(c2)OC(=O)[C@@H](CCCC)O3)cc1
InChIInChI=1S/C26H34O4/c1-3-5-7-8-9-10-18-28-22-15-12-20(13-16-22)21-14-17-23-25(19-21)30-26(27)24(29-23)11-6-4-2/h12-17,19,24H,3-11,18H2,1-2H3/t24-/m1/s1
InChIKeyIXOVKFMKODRNIW-XMMPIXPASA-N
MW410.55 g/mol
LogP6.95
Rot. Bonds12

About (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one

(2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one (PubChem CID 67876187) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one.

Molecular Properties

Compound Name(2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one
PubChem CID67876187
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one
SMILESCCCCCCCCOc1ccc(-c2ccc3c(c2)OC(=O)[C@@H](CCCC)O3)cc1
InChIInChI=1S/C26H34O4/c1-3-5-7-8-9-10-18-28-22-15-12-20(13-16-22)21-14-17-23-25(19-21)30-26(27)24(29-23)11-6-4-2/h12-17,19,24H,3-11,18H2,1-2H3/t24-/m1/s1
InChIKeyIXOVKFMKODRNIW-XMMPIXPASA-N
XLogP6.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59197309
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CID 19786135
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786108
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-tert-butyl-6-(4-decoxyphenyl)pyran-4-one
CID 58741809
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849

Frequently Asked Questions

What is the IUPAC name of (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one?
The IUPAC name of (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one (CID 67876187) is (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one.
What is the SMILES notation for (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one?
The canonical SMILES for (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one is CCCCCCCCOc1ccc(-c2ccc3c(c2)OC(=O)[C@@H](CCCC)O3)cc1.
What is the InChIKey of (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one?
The InChIKey is IXOVKFMKODRNIW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H34O4/c1-3-5-7-8-9-10-18-28-22-15-12-20(13-16-22)21-14-17-23-25(19-21)30-26(27)24(29-23)11-6-4-2/h12-17,19,24H,3-11,18H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one?
(2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one has a molecular weight of 410.55 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one is sourced from PubChem (CID 67876187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).