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

C27H33ClO5 — CID 66563084

IUPAC(2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)COc1ccc(C2(c3ccc(OC[C@H](O)CCl)cc3)CCCCC2)cc1
InChIInChI=1S/C27H33ClO5/c1-2-16-31-18-24(30)20-33-26-12-8-22(9-13-26)27(14-4-3-5-15-27)21-6-10-25(11-7-21)32-19-23(29)17-28/h1,6-13,23-24,29-30H,3-5,14-20H2/t23-,24-/m1/s1
InChIKeyTVLFUMHYNPNTFT-DNQXCXABSA-N
MW473.01 g/mol
LogP4.30
Rot. Bonds12

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

(2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol (PubChem CID 66563084) has the molecular formula C27H33ClO5 and a molecular weight of 473.01 g/mol. Its IUPAC name is (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
PubChem CID66563084
Molecular FormulaC27H33ClO5
Molecular Weight473.01 g/mol
Exact Mass472.20
IUPAC Name(2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)COc1ccc(C2(c3ccc(OC[C@H](O)CCl)cc3)CCCCC2)cc1
InChIInChI=1S/C27H33ClO5/c1-2-16-31-18-24(30)20-33-26-12-8-22(9-13-26)27(14-4-3-5-15-27)21-6-10-25(11-7-21)32-19-23(29)17-28/h1,6-13,23-24,29-30H,3-5,14-20H2/t23-,24-/m1/s1
InChIKeyTVLFUMHYNPNTFT-DNQXCXABSA-N
XLogP4.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.01
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol (CID 66563084) is (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)COc1ccc(C2(c3ccc(OC[C@H](O)CCl)cc3)CCCCC2)cc1.
What is the InChIKey of (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is TVLFUMHYNPNTFT-DNQXCXABSA-N. The full InChI is InChI=1S/C27H33ClO5/c1-2-16-31-18-24(30)20-33-26-12-8-22(9-13-26)27(14-4-3-5-15-27)21-6-10-25(11-7-21)32-19-23(29)17-28/h1,6-13,23-24,29-30H,3-5,14-20H2/t23-,24-/m1/s1.
What are the key properties of (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 473.01 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 66563084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).