3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide

C18H27O4P — CID 25214874

IUPAC3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide
SMILESCCCCC1=C(c2ccc(OC)cc2)C(C)(C)OP1(=O)OCC
InChIInChI=1S/C18H27O4P/c1-6-8-9-16-17(14-10-12-15(20-5)13-11-14)18(3,4)22-23(16,19)21-7-2/h10-13H,6-9H2,1-5H3
InChIKeyBLHLPXZLRZANQG-UHFFFAOYSA-N
MW338.38 g/mol
LogP5.63
Rot. Bonds7

About 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide

3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide (PubChem CID 25214874) has the molecular formula C18H27O4P and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide.

Molecular Properties

Compound Name3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide
PubChem CID25214874
Molecular FormulaC18H27O4P
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide
SMILESCCCCC1=C(c2ccc(OC)cc2)C(C)(C)OP1(=O)OCC
InChIInChI=1S/C18H27O4P/c1-6-8-9-16-17(14-10-12-15(20-5)13-11-14)18(3,4)22-23(16,19)21-7-2/h10-13H,6-9H2,1-5H3
InChIKeyBLHLPXZLRZANQG-UHFFFAOYSA-N
XLogP5.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone
CID 25215103
(2R,5S)-3-butyl-4-chloro-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide
CID 25214611
2-butyl-5-(4-methoxyphenyl)thiophene
CID 101473574
2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide
CID 118536941
6-butyl-5-(4-methoxyphenyl)pyran-2-one
CID 11242353
1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene
CID 132519118
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
2,3-dibutyl-6-methoxy-1-(4-methoxyphenyl)phosphindole 1-oxide
CID 134843929
ethyl 2-butyl-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 139241108
1-methoxy-4-tetradecoxybenzene
CID 91712423
2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium
CID 159437746
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide?
The IUPAC name of 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide (CID 25214874) is 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide.
What is the SMILES notation for 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide?
The canonical SMILES for 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide is CCCCC1=C(c2ccc(OC)cc2)C(C)(C)OP1(=O)OCC.
What is the InChIKey of 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide?
The InChIKey is BLHLPXZLRZANQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O4P/c1-6-8-9-16-17(14-10-12-15(20-5)13-11-14)18(3,4)22-23(16,19)21-7-2/h10-13H,6-9H2,1-5H3.
What are the key properties of 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide?
3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide has a molecular weight of 338.38 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-ethoxy-4-(4-methoxyphenyl)-5,5-dimethyl-1,2λ5-oxaphosphole 2-oxide is sourced from PubChem (CID 25214874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).