2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane

C25H35ClO3 — CID 143959113

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
SMILESCC.CCCC1CC(O)CC(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)O1
InChIInChI=1S/C23H29ClO3.C2H6/c1-3-5-21-14-19(25)15-23(27-21)17-8-11-22(24)18(13-17)12-16-6-9-20(10-7-16)26-4-2;1-2/h6-11,13,19,21,23,25H,3-5,12,14-15H2,1-2H3;1-2H3
InChIKeyLUBVQEQIWIFACC-UHFFFAOYSA-N
MW419.01 g/mol
LogP6.74
Rot. Bonds7

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane (PubChem CID 143959113) has the molecular formula C25H35ClO3 and a molecular weight of 419.01 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
PubChem CID143959113
Molecular FormulaC25H35ClO3
Molecular Weight419.01 g/mol
Exact Mass418.23
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
SMILESCC.CCCC1CC(O)CC(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)O1
InChIInChI=1S/C23H29ClO3.C2H6/c1-3-5-21-14-19(25)15-23(27-21)17-8-11-22(24)18(13-17)12-16-6-9-20(10-7-16)26-4-2;1-2/h6-11,13,19,21,23,25H,3-5,12,14-15H2,1-2H3;1-2H3
InChIKeyLUBVQEQIWIFACC-UHFFFAOYSA-N
XLogP6.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.01
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol
CID 90984963
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 89087652
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959136
(2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959181
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane (CID 143959113) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane is CC.CCCC1CC(O)CC(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)O1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane?
The InChIKey is LUBVQEQIWIFACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO3.C2H6/c1-3-5-21-14-19(25)15-23(27-21)17-8-11-22(24)18(13-17)12-16-6-9-20(10-7-16)26-4-2;1-2/h6-11,13,19,21,23,25H,3-5,12,14-15H2,1-2H3;1-2H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane has a molecular weight of 419.01 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane is sourced from PubChem (CID 143959113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).