2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol

C24H31ClO4 — CID 118457954

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3OC(C)C(OC)C(O)C3CC)ccc2Cl)cc1
InChIInChI=1S/C24H31ClO4/c1-5-20-22(26)23(27-4)15(3)29-24(20)17-9-12-21(25)18(14-17)13-16-7-10-19(11-8-16)28-6-2/h7-12,14-15,20,22-24,26H,5-6,13H2,1-4H3
InChIKeyILLANHQCAFKQLW-UHFFFAOYSA-N
MW418.96 g/mol
LogP5.19
Rot. Bonds7

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol (PubChem CID 118457954) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol
PubChem CID118457954
Molecular FormulaC24H31ClO4
Molecular Weight418.96 g/mol
Exact Mass418.19
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3OC(C)C(OC)C(O)C3CC)ccc2Cl)cc1
InChIInChI=1S/C24H31ClO4/c1-5-20-22(26)23(27-4)15(3)29-24(20)17-9-12-21(25)18(14-17)13-16-7-10-19(11-8-16)28-6-2/h7-12,14-15,20,22-24,26H,5-6,13H2,1-4H3
InChIKeyILLANHQCAFKQLW-UHFFFAOYSA-N
XLogP5.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
CID 144637146

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol (CID 118457954) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol is CCOc1ccc(Cc2cc(C3OC(C)C(OC)C(O)C3CC)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol?
The InChIKey is ILLANHQCAFKQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-5-20-22(26)23(27-4)15(3)29-24(20)17-9-12-21(25)18(14-17)13-16-7-10-19(11-8-16)28-6-2/h7-12,14-15,20,22-24,26H,5-6,13H2,1-4H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol has a molecular weight of 418.96 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3-ethyl-5-methoxy-6-methyloxan-4-ol is sourced from PubChem (CID 118457954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).