(2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol

C18H21IO4 — CID 69354817

IUPAC(2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol
SMILESOCCc1ccc(OC[C@H](O)COCc2ccccc2)c(I)c1
InChIInChI=1S/C18H21IO4/c19-17-10-14(8-9-20)6-7-18(17)23-13-16(21)12-22-11-15-4-2-1-3-5-15/h1-7,10,16,20-21H,8-9,11-13H2/t16-/m1/s1
InChIKeyBFDRCFRYKXVBFM-MRXNPFEDSA-N
MW428.27 g/mol
LogP2.78
Rot. Bonds9

About (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol

(2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol (PubChem CID 69354817) has the molecular formula C18H21IO4 and a molecular weight of 428.27 g/mol. Its IUPAC name is (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol
PubChem CID69354817
Molecular FormulaC18H21IO4
Molecular Weight428.27 g/mol
Exact Mass428.05
IUPAC Name(2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol
SMILESOCCc1ccc(OC[C@H](O)COCc2ccccc2)c(I)c1
InChIInChI=1S/C18H21IO4/c19-17-10-14(8-9-20)6-7-18(17)23-13-16(21)12-22-11-15-4-2-1-3-5-15/h1-7,10,16,20-21H,8-9,11-13H2/t16-/m1/s1
InChIKeyBFDRCFRYKXVBFM-MRXNPFEDSA-N
XLogP2.78
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
CID 138539275
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-phenylmethoxypropan-2-ol
CID 113235690
CID 172760983
CID 172760983
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690
1-[2-(1-aminoethyl)-5-methoxyphenoxy]-3-phenylmethoxypropan-2-ol
CID 113341049
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
CID 109415788
(3-iodo-4-phenylmethoxyphenyl)methanamine
CID 169488711
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
3-[2-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]prop-2-enoic acid
CID 175151116
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
2-(4-methyl-3-phenylmethoxyphenyl)ethanol
CID 117358003
1-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-3-phenylmethoxypropan-2-ol
CID 113235688

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol (CID 69354817) is (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol is OCCc1ccc(OC[C@H](O)COCc2ccccc2)c(I)c1.
What is the InChIKey of (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol?
The InChIKey is BFDRCFRYKXVBFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21IO4/c19-17-10-14(8-9-20)6-7-18(17)23-13-16(21)12-22-11-15-4-2-1-3-5-15/h1-7,10,16,20-21H,8-9,11-13H2/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol?
(2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol has a molecular weight of 428.27 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-hydroxyethyl)-2-iodophenoxy]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 69354817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).