2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol

C35H35ClO4 — CID 134485095

IUPAC2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
SMILESC=Cc1ccc(Cc2cc(C3(O)CC(OCc4ccccc4)CC(COCc4ccccc4)O3)ccc2Cl)cc1
InChIInChI=1S/C35H35ClO4/c1-2-26-13-15-27(16-14-26)19-30-20-31(17-18-34(30)36)35(37)22-32(39-24-29-11-7-4-8-12-29)21-33(40-35)25-38-23-28-9-5-3-6-10-28/h2-18,20,32-33,37H,1,19,21-25H2
InChIKeyJMPKVUXMHWTDOK-UHFFFAOYSA-N
MW555.11 g/mol
LogP7.70
Rot. Bonds11

About 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol

2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 134485095) has the molecular formula C35H35ClO4 and a molecular weight of 555.11 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID134485095
Molecular FormulaC35H35ClO4
Molecular Weight555.11 g/mol
Exact Mass554.22
IUPAC Name2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
SMILESC=Cc1ccc(Cc2cc(C3(O)CC(OCc4ccccc4)CC(COCc4ccccc4)O3)ccc2Cl)cc1
InChIInChI=1S/C35H35ClO4/c1-2-26-13-15-27(16-14-26)19-30-20-31(17-18-34(30)36)35(37)22-32(39-24-29-11-7-4-8-12-29)21-33(40-35)25-38-23-28-9-5-3-6-10-28/h2-18,20,32-33,37H,1,19,21-25H2
InChIKeyJMPKVUXMHWTDOK-UHFFFAOYSA-N
XLogP7.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.11
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S,5S,6R)-2-[4-chloro-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202899
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 167017897
(6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
CID 146358765
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene
CID 91441898
(4R,6S)-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71106611
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
3-methyl-2-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 150125273
(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]
CID 163574631
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol (CID 134485095) is 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol is C=Cc1ccc(Cc2cc(C3(O)CC(OCc4ccccc4)CC(COCc4ccccc4)O3)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is JMPKVUXMHWTDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClO4/c1-2-26-13-15-27(16-14-26)19-30-20-31(17-18-34(30)36)35(37)22-32(39-24-29-11-7-4-8-12-29)21-33(40-35)25-38-23-28-9-5-3-6-10-28/h2-18,20,32-33,37H,1,19,21-25H2.
What are the key properties of 2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol?
2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 555.11 g/mol, XLogP of 7.70, 11 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-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 134485095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).