6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one

C20H22IN3O4 — CID 70253448

IUPAC6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(I)cc4)CC3)cc2o1
InChIInChI=1S/C20H22IN3O4/c21-14-1-3-15(4-2-14)24-9-7-23(8-10-24)12-16(25)13-27-17-5-6-18-19(11-17)28-20(26)22-18/h1-6,11,16,25H,7-10,12-13H2,(H,22,26)
InChIKeyWPEDFMRPZJWJJZ-UHFFFAOYSA-N
MW495.32 g/mol
LogP2.29
Rot. Bonds6

About 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one

6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one (PubChem CID 70253448) has the molecular formula C20H22IN3O4 and a molecular weight of 495.32 g/mol. Its IUPAC name is 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
PubChem CID70253448
Molecular FormulaC20H22IN3O4
Molecular Weight495.32 g/mol
Exact Mass495.07
IUPAC Name6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(I)cc4)CC3)cc2o1
InChIInChI=1S/C20H22IN3O4/c21-14-1-3-15(4-2-14)24-9-7-23(8-10-24)12-16(25)13-27-17-5-6-18-19(11-17)28-20(26)22-18/h1-6,11,16,25H,7-10,12-13H2,(H,22,26)
InChIKeyWPEDFMRPZJWJJZ-UHFFFAOYSA-N
XLogP2.29
TPSA81.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(2S)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 25160622
6-[(2R)-2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 67250817
6-[(2S)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]-2-hydroxypropoxy]-3H-1,3-benzoxazol-2-one
CID 70253404
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
1-dibenzofuran-2-yloxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 3258806
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
4-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-1-yl]phenol
CID 29404351
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one (CID 70253448) is 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(I)cc4)CC3)cc2o1.
What is the InChIKey of 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
The InChIKey is WPEDFMRPZJWJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O4/c21-14-1-3-15(4-2-14)24-9-7-23(8-10-24)12-16(25)13-27-17-5-6-18-19(11-17)28-20(26)22-18/h1-6,11,16,25H,7-10,12-13H2,(H,22,26).
What are the key properties of 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one?
6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one has a molecular weight of 495.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-3-[4-(4-iodophenyl)piperazin-1-yl]propoxy]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 70253448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).