1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol

C25H35ClO4 — CID 90383890

IUPAC1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
SMILESCCCCOCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C25H35ClO4/c1-4-5-15-28-16-6-17-29-23-11-7-20(8-12-23)25(2,3)21-9-13-24(14-10-21)30-19-22(27)18-26/h7-14,22,27H,4-6,15-19H2,1-3H3
InChIKeySUHPYZNMMBNXJG-UHFFFAOYSA-N
MW435.00 g/mol
LogP5.58
Rot. Bonds14

About 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol

1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol (PubChem CID 90383890) has the molecular formula C25H35ClO4 and a molecular weight of 435.00 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
PubChem CID90383890
Molecular FormulaC25H35ClO4
Molecular Weight435.00 g/mol
Exact Mass434.22
IUPAC Name1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
SMILESCCCCOCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C25H35ClO4/c1-4-5-15-28-16-6-17-29-23-11-7-20(8-12-23)25(2,3)21-9-13-24(14-10-21)30-19-22(27)18-26/h7-14,22,27H,4-6,15-19H2,1-3H3
InChIKeySUHPYZNMMBNXJG-UHFFFAOYSA-N
XLogP5.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.00
LogP ≤ 55.58
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'}

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Related Compounds

1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 123282550
1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
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
4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite
CID 144539245
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
CID 145063146
(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol
CID 118052763
(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-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 170377920

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol?
The IUPAC name of 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol (CID 90383890) is 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol?
The canonical SMILES for 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol is CCCCOCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol?
The InChIKey is SUHPYZNMMBNXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClO4/c1-4-5-15-28-16-6-17-29-23-11-7-20(8-12-23)25(2,3)21-9-13-24(14-10-21)30-19-22(27)18-26/h7-14,22,27H,4-6,15-19H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol?
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol has a molecular weight of 435.00 g/mol, XLogP of 5.58, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol is sourced from PubChem (CID 90383890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).