(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol

C25H31ClO4 — CID 90381403

IUPAC(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)CCl)cc2)cc1
InChIInChI=1S/C25H31ClO4/c1-5-14-28-17-22(27)18-30-24-12-8-21(9-13-24)25(3,4)20-6-10-23(11-7-20)29-16-19(2)15-26/h1,6-13,19,22,27H,14-18H2,2-4H3/t19-,22+/m0/s1
InChIKeyQQTSGOKFWFREBR-SIKLNZKXSA-N
MW430.97 g/mol
LogP4.66
Rot. Bonds12

About (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol (PubChem CID 90381403) has the molecular formula C25H31ClO4 and a molecular weight of 430.97 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
PubChem CID90381403
Molecular FormulaC25H31ClO4
Molecular Weight430.97 g/mol
Exact Mass430.19
IUPAC Name(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)CCl)cc2)cc1
InChIInChI=1S/C25H31ClO4/c1-5-14-28-17-22(27)18-30-24-12-8-21(9-13-24)25(3,4)20-6-10-23(11-7-20)29-16-19(2)15-26/h1,6-13,19,22,27H,14-18H2,2-4H3/t19-,22+/m0/s1
InChIKeyQQTSGOKFWFREBR-SIKLNZKXSA-N
XLogP4.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 123951760
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 89035698
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-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90373843
(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol
CID 118052763
2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol
CID 161230478
2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol
CID 90381443
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol (CID 90381403) is (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)CCl)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is QQTSGOKFWFREBR-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H31ClO4/c1-5-14-28-17-22(27)18-30-24-12-8-21(9-13-24)25(3,4)20-6-10-23(11-7-20)29-16-19(2)15-26/h1,6-13,19,22,27H,14-18H2,2-4H3/t19-,22+/m0/s1.
What are the key properties of (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 430.97 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 90381403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).