2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane

C47H45ClO6 — CID 141432858

IUPAC2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCOC1(c2ccc(Cl)c(Cc3ccc(OCc4ccccc4)cc3)c2)OCC(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C47H45ClO6/c1-49-47(41-24-27-43(48)40(29-41)28-35-22-25-42(26-23-35)50-30-36-14-6-2-7-15-36)46(53-33-39-20-12-5-13-21-39)45(52-32-38-18-10-4-11-19-38)44(34-54-47)51-31-37-16-8-3-9-17-37/h2-27,29,44-46H,28,30-34H2,1H3
InChIKeyCYYXXZRGAJXIQR-UHFFFAOYSA-N
MW741.32 g/mol
LogP10.10
Rot. Bonds16

About 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane

2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 141432858) has the molecular formula C47H45ClO6 and a molecular weight of 741.32 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
PubChem CID141432858
Molecular FormulaC47H45ClO6
Molecular Weight741.32 g/mol
Exact Mass740.29
IUPAC Name2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCOC1(c2ccc(Cl)c(Cc3ccc(OCc4ccccc4)cc3)c2)OCC(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C47H45ClO6/c1-49-47(41-24-27-43(48)40(29-41)28-35-22-25-42(26-23-35)50-30-36-14-6-2-7-15-36)46(53-33-39-20-12-5-13-21-39)45(52-32-38-18-10-4-11-19-38)44(34-54-47)51-31-37-16-8-3-9-17-37/h2-27,29,44-46H,28,30-34H2,1H3
InChIKeyCYYXXZRGAJXIQR-UHFFFAOYSA-N
XLogP10.10
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.32
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 141432858) is 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane is COC1(c2ccc(Cl)c(Cc3ccc(OCc4ccccc4)cc3)c2)OCC(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is CYYXXZRGAJXIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45ClO6/c1-49-47(41-24-27-43(48)40(29-41)28-35-22-25-42(26-23-35)50-30-36-14-6-2-7-15-36)46(53-33-39-20-12-5-13-21-39)45(52-32-38-18-10-4-11-19-38)44(34-54-47)51-31-37-16-8-3-9-17-37/h2-27,29,44-46H,28,30-34H2,1H3.
What are the key properties of 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?
2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 741.32 g/mol, XLogP of 10.10, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 141432858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).