1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate

C44H63ClO10 — CID 159321153

IUPAC1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate
SMILESCOCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.COCCCOc1ccc(C(C)(C)c2ccc(OCCCO)cc2)cc1.O.O
InChIInChI=1S/C22H29ClO4.C22H30O4.2H2O/c1-22(2,17-5-9-20(10-6-17)26-14-4-13-25-3)18-7-11-21(12-8-18)27-16-19(24)15-23;1-22(2,18-6-10-20(11-7-18)25-16-4-14-23)19-8-12-21(13-9-19)26-17-5-15-24-3;;/h5-12,19,24H,4,13-16H2,1-3H3;6-13,23H,4-5,14-17H2,1-3H3;2*1H2
InChIKeyFMAHMSRNIJPABZ-UHFFFAOYSA-N
MW787.43 g/mol
LogP6.95
Rot. Bonds22

About 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate

1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate (PubChem CID 159321153) has the molecular formula C44H63ClO10 and a molecular weight of 787.43 g/mol. Its IUPAC name is 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate.

Molecular Properties

Compound Name1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate
PubChem CID159321153
Molecular FormulaC44H63ClO10
Molecular Weight787.43 g/mol
Exact Mass786.41
IUPAC Name1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate
SMILESCOCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.COCCCOc1ccc(C(C)(C)c2ccc(OCCCO)cc2)cc1.O.O
InChIInChI=1S/C22H29ClO4.C22H30O4.2H2O/c1-22(2,17-5-9-20(10-6-17)26-14-4-13-25-3)18-7-11-21(12-8-18)27-16-19(24)15-23;1-22(2,18-6-10-20(11-7-18)25-16-4-14-23)19-8-12-21(13-9-19)26-17-5-15-24-3;;/h5-12,19,24H,4,13-16H2,1-3H3;6-13,23H,4-5,14-17H2,1-3H3;2*1H2
InChIKeyFMAHMSRNIJPABZ-UHFFFAOYSA-N
XLogP6.95
TPSA158.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.43
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol
CID 123434424
1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 123282550
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 170373534
4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite
CID 144539245

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate?
The IUPAC name of 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate (CID 159321153) is 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate.
What is the SMILES notation for 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate?
The canonical SMILES for 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate is COCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.COCCCOc1ccc(C(C)(C)c2ccc(OCCCO)cc2)cc1.O.O.
What is the InChIKey of 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate?
The InChIKey is FMAHMSRNIJPABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClO4.C22H30O4.2H2O/c1-22(2,17-5-9-20(10-6-17)26-14-4-13-25-3)18-7-11-21(12-8-18)27-16-19(24)15-23;1-22(2,18-6-10-20(11-7-18)25-16-4-14-23)19-8-12-21(13-9-19)26-17-5-15-24-3;;/h5-12,19,24H,4,13-16H2,1-3H3;6-13,23H,4-5,14-17H2,1-3H3;2*1H2.
What are the key properties of 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate?
1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate has a molecular weight of 787.43 g/mol, XLogP of 6.95, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate is sourced from PubChem (CID 159321153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).