[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol

C31H35ClO5 — CID 77386917

IUPAC[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
SMILESOCC1CC(OCc2ccccc2)CC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)O1
InChIInChI=1S/C31H35ClO5/c32-30-13-8-24(31-19-28(18-29(20-33)37-31)36-21-23-4-2-1-3-5-23)17-25(30)16-22-6-9-26(10-7-22)34-14-15-35-27-11-12-27/h1-10,13,17,27-29,31,33H,11-12,14-16,18-21H2
InChIKeyXGTOUNICVHJZCI-UHFFFAOYSA-N
MW523.07 g/mol
LogP6.29
Rot. Bonds12

About [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol

[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol (PubChem CID 77386917) has the molecular formula C31H35ClO5 and a molecular weight of 523.07 g/mol. Its IUPAC name is [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
PubChem CID77386917
Molecular FormulaC31H35ClO5
Molecular Weight523.07 g/mol
Exact Mass522.22
IUPAC Name[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
SMILESOCC1CC(OCc2ccccc2)CC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)O1
InChIInChI=1S/C31H35ClO5/c32-30-13-8-24(31-19-28(18-29(20-33)37-31)36-21-23-4-2-1-3-5-23)17-25(30)16-22-6-9-26(10-7-22)34-14-15-35-27-11-12-27/h1-10,13,17,27-29,31,33H,11-12,14-16,18-21H2
InChIKeyXGTOUNICVHJZCI-UHFFFAOYSA-N
XLogP6.29
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.07
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine
CID 176944268
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde
CID 88556203
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182239
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
CID 144747158
[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 121281841
2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134485104
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638

Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol?
The IUPAC name of [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol (CID 77386917) is [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol.
What is the SMILES notation for [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol?
The canonical SMILES for [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol is OCC1CC(OCc2ccccc2)CC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)O1.
What is the InChIKey of [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol?
The InChIKey is XGTOUNICVHJZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClO5/c32-30-13-8-24(31-19-28(18-29(20-33)37-31)36-21-23-4-2-1-3-5-23)17-25(30)16-22-6-9-26(10-7-22)34-14-15-35-27-11-12-27/h1-10,13,17,27-29,31,33H,11-12,14-16,18-21H2.
What are the key properties of [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol?
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol has a molecular weight of 523.07 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol is sourced from PubChem (CID 77386917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).