2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C25H29ClO4 — CID 134485104

IUPAC2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)CC(c2ccc(Cl)c(Cc3ccc(OC/C=C/C4CC4)cc3)c2)O1
InChIInChI=1S/C25H29ClO4/c26-24-10-7-19(25-15-21(28)14-23(16-27)30-25)13-20(24)12-18-5-8-22(9-6-18)29-11-1-2-17-3-4-17/h1-2,5-10,13,17,21,23,25,27-28H,3-4,11-12,14-16H2/b2-1+
InChIKeyWFPAXTAZFCSONW-OWOJBTEDSA-N
MW428.96 g/mol
LogP4.85
Rot. Bonds8

About 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 134485104) has the molecular formula C25H29ClO4 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID134485104
Molecular FormulaC25H29ClO4
Molecular Weight428.96 g/mol
Exact Mass428.18
IUPAC Name2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)CC(c2ccc(Cl)c(Cc3ccc(OC/C=C/C4CC4)cc3)c2)O1
InChIInChI=1S/C25H29ClO4/c26-24-10-7-19(25-15-21(28)14-23(16-27)30-25)13-20(24)12-18-5-8-22(9-6-18)29-11-1-2-17-3-4-17/h1-2,5-10,13,17,21,23,25,27-28H,3-4,11-12,14-16H2/b2-1+
InChIKeyWFPAXTAZFCSONW-OWOJBTEDSA-N
XLogP4.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726162
2-[4-chloro-3-[[4-(1-methoxybutan-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144764118
(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126546570
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143768214
2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424294

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 134485104) is 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is OCC1CC(O)CC(c2ccc(Cl)c(Cc3ccc(OC/C=C/C4CC4)cc3)c2)O1.
What is the InChIKey of 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is WFPAXTAZFCSONW-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H29ClO4/c26-24-10-7-19(25-15-21(28)14-23(16-27)30-25)13-20(24)12-18-5-8-22(9-6-18)29-11-1-2-17-3-4-17/h1-2,5-10,13,17,21,23,25,27-28H,3-4,11-12,14-16H2/b2-1+.
What are the key properties of 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 428.96 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 134485104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).