1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C25H31ClO5 — CID 123951760

IUPAC1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESC#CCOCC(COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1)OC
InChIInChI=1S/C25H31ClO5/c1-5-14-29-17-24(28-4)18-31-23-12-8-20(9-13-23)25(2,3)19-6-10-22(11-7-19)30-16-21(27)15-26/h1,6-13,21,24,27H,14-18H2,2-4H3
InChIKeyYIIDFEVMOGLSQC-UHFFFAOYSA-N
MW446.97 g/mol
LogP4.03
Rot. Bonds13

About 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 123951760) has the molecular formula C25H31ClO5 and a molecular weight of 446.97 g/mol. Its IUPAC name is 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID123951760
Molecular FormulaC25H31ClO5
Molecular Weight446.97 g/mol
Exact Mass446.19
IUPAC Name1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESC#CCOCC(COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1)OC
InChIInChI=1S/C25H31ClO5/c1-5-14-29-17-24(28-4)18-31-23-12-8-20(9-13-23)25(2,3)19-6-10-22(11-7-19)30-16-21(27)15-26/h1,6-13,21,24,27H,14-18H2,2-4H3
InChIKeyYIIDFEVMOGLSQC-UHFFFAOYSA-N
XLogP4.03
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.97
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

(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-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 123282550
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562991
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 77143240
(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90373843
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 89035698
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 123951760) is 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is C#CCOCC(COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1)OC.
What is the InChIKey of 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is YIIDFEVMOGLSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO5/c1-5-14-29-17-24(28-4)18-31-23-12-8-20(9-13-23)25(2,3)19-6-10-22(11-7-19)30-16-21(27)15-26/h1,6-13,21,24,27H,14-18H2,2-4H3.
What are the key properties of 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 446.97 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 123951760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).