1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one

C23H28O4 — CID 18359394

IUPAC1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one
SMILESC=C1OC1=O.CCC(C)COc1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H26O2.C3H2O2/c1-5-16(4)14-21-19-10-6-17(7-11-19)18-8-12-20(13-9-18)22-15(2)3;1-2-3(4)5-2/h6-13,15-16H,5,14H2,1-4H3;1H2
InChIKeyITYDWVBFLXPTRI-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.62
Rot. Bonds7

About 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one

1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one (PubChem CID 18359394) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one.

Molecular Properties

Compound Name1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one
PubChem CID18359394
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one
SMILESC=C1OC1=O.CCC(C)COc1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H26O2.C3H2O2/c1-5-16(4)14-21-19-10-6-17(7-11-19)18-8-12-20(13-9-18)22-15(2)3;1-2-3(4)5-2/h6-13,15-16H,5,14H2,1-4H3;1H2
InChIKeyITYDWVBFLXPTRI-UHFFFAOYSA-N
XLogP5.62
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
[4-(2-methylbutoxy)phenyl]-(4-methylphenyl)diazene
CID 20667899
2-[4-[4-(2-methylbutoxy)phenyl]phenoxy]ethyl prop-2-enoate
CID 20566726
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101004555
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
5-[4-[(2S)-2-methylbutoxy]phenyl]-1H-pyrazin-2-one
CID 139653079
[4-(2-methylbutoxy)phenyl]methanamine
CID 62105657
ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
CID 143417724
[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
1-(4-phenylphenoxy)butan-2-amine
CID 62039154
methyl 4-(2-methylbutoxy)benzoate
CID 18342003

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one?
The IUPAC name of 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one (CID 18359394) is 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one.
What is the SMILES notation for 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one?
The canonical SMILES for 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one is C=C1OC1=O.CCC(C)COc1ccc(-c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one?
The InChIKey is ITYDWVBFLXPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2.C3H2O2/c1-5-16(4)14-21-19-10-6-17(7-11-19)18-8-12-20(13-9-18)22-15(2)3;1-2-3(4)5-2/h6-13,15-16H,5,14H2,1-4H3;1H2.
What are the key properties of 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one?
1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one has a molecular weight of 368.47 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutoxy)-4-(4-propan-2-yloxyphenyl)benzene;3-methylideneoxiran-2-one is sourced from PubChem (CID 18359394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).