1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene

C19H23O4P — CID 121477759

IUPAC1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene
SMILESCC(C)(C)c1ccc(OCC(COc2ccccc2)OP=O)cc1
InChIInChI=1S/C19H23O4P/c1-19(2,3)15-9-11-17(12-10-15)22-14-18(23-24-20)13-21-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3
InChIKeyKHQHWRBTZMYRFW-UHFFFAOYSA-N
MW346.36 g/mol
LogP5.03
Rot. Bonds8

About 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene

1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene (PubChem CID 121477759) has the molecular formula C19H23O4P and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene
PubChem CID121477759
Molecular FormulaC19H23O4P
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene
SMILESCC(C)(C)c1ccc(OCC(COc2ccccc2)OP=O)cc1
InChIInChI=1S/C19H23O4P/c1-19(2,3)15-9-11-17(12-10-15)22-14-18(23-24-20)13-21-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3
InChIKeyKHQHWRBTZMYRFW-UHFFFAOYSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.36
LogP ≤ 55.03
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

2-phosphorosooxybutoxybenzene
CID 175007950
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 41244864
(2R)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318514
(2S)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318513
(2R)-1-(4-tert-butylphenoxy)butan-2-amine
CID 94338350
3-(4-tert-butylphenoxy)-2-N,2-N-dimethylpropane-1,2-diamine
CID 112500956
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 7482041
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene?
The IUPAC name of 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene (CID 121477759) is 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene.
What is the SMILES notation for 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene?
The canonical SMILES for 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene is CC(C)(C)c1ccc(OCC(COc2ccccc2)OP=O)cc1.
What is the InChIKey of 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene?
The InChIKey is KHQHWRBTZMYRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O4P/c1-19(2,3)15-9-11-17(12-10-15)22-14-18(23-24-20)13-21-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene?
1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene has a molecular weight of 346.36 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-phenoxy-2-phosphorosooxypropoxy)benzene is sourced from PubChem (CID 121477759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).