(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol

C22H25ClO5 — CID 90373843

IUPAC(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)COc1ccc(Cc2ccc(OC[C@H](O)CCl)cc2)cc1
InChIInChI=1S/C22H25ClO5/c1-2-11-26-14-20(25)16-28-22-9-5-18(6-10-22)12-17-3-7-21(8-4-17)27-15-19(24)13-23/h1,3-10,19-20,24-25H,11-16H2/t19-,20+/m1/s1
InChIKeyWURXVZWBPPTOKB-UXHICEINSA-N
MW404.89 g/mol
LogP2.65
Rot. Bonds12

About (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol (PubChem CID 90373843) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
PubChem CID90373843
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)COc1ccc(Cc2ccc(OC[C@H](O)CCl)cc2)cc1
InChIInChI=1S/C22H25ClO5/c1-2-11-26-14-20(25)16-28-22-9-5-18(6-10-22)12-17-3-7-21(8-4-17)27-15-19(24)13-23/h1,3-10,19-20,24-25H,11-16H2/t19-,20+/m1/s1
InChIKeyWURXVZWBPPTOKB-UXHICEINSA-N
XLogP2.65
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 77143240
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562991
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
(2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66563084
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870
1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 123951760
1-naphthalen-2-yloxy-3-prop-2-ynoxypropan-2-ol
CID 101173009
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
CID 53311158

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol (CID 90373843) is (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)COc1ccc(Cc2ccc(OC[C@H](O)CCl)cc2)cc1.
What is the InChIKey of (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is WURXVZWBPPTOKB-UXHICEINSA-N. The full InChI is InChI=1S/C22H25ClO5/c1-2-11-26-14-20(25)16-28-22-9-5-18(6-10-22)12-17-3-7-21(8-4-17)27-15-19(24)13-23/h1,3-10,19-20,24-25H,11-16H2/t19-,20+/m1/s1.
What are the key properties of (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 404.89 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 90373843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).