[4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane

C27H32NO3P — CID 91588208

IUPAC[4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane
SMILESC=PCOc1ccc(-c2nc(CCOc3ccc4c(c3)CCC4CCC)c(CC)o2)cc1
InChIInChI=1S/C27H32NO3P/c1-4-6-19-7-8-21-17-23(13-14-24(19)21)29-16-15-25-26(5-2)31-27(28-25)20-9-11-22(12-10-20)30-18-32-3/h9-14,17,19H,3-8,15-16,18H2,1-2H3
InChIKeyNQJDNNCXGAWFSQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP7.07
Rot. Bonds11

About [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane

[4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane (PubChem CID 91588208) has the molecular formula C27H32NO3P and a molecular weight of 449.53 g/mol. Its IUPAC name is [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane.

Molecular Properties

Compound Name[4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane
PubChem CID91588208
Molecular FormulaC27H32NO3P
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name[4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane
SMILESC=PCOc1ccc(-c2nc(CCOc3ccc4c(c3)CCC4CCC)c(CC)o2)cc1
InChIInChI=1S/C27H32NO3P/c1-4-6-19-7-8-21-17-23(13-14-24(19)21)29-16-15-25-26(5-2)31-27(28-25)20-9-11-22(12-10-20)30-18-32-3/h9-14,17,19H,3-8,15-16,18H2,1-2H3
InChIKeyNQJDNNCXGAWFSQ-UHFFFAOYSA-N
XLogP7.07
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane?
The IUPAC name of [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane (CID 91588208) is [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane.
What is the SMILES notation for [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane?
The canonical SMILES for [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane is C=PCOc1ccc(-c2nc(CCOc3ccc4c(c3)CCC4CCC)c(CC)o2)cc1.
What is the InChIKey of [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane?
The InChIKey is NQJDNNCXGAWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO3P/c1-4-6-19-7-8-21-17-23(13-14-24(19)21)29-16-15-25-26(5-2)31-27(28-25)20-9-11-22(12-10-20)30-18-32-3/h9-14,17,19H,3-8,15-16,18H2,1-2H3.
What are the key properties of [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane?
[4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane has a molecular weight of 449.53 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-ethyl-4-[2-[(1-propyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1,3-oxazol-2-yl]phenoxy]methyl-methylidenephosphane is sourced from PubChem (CID 91588208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).