2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane

C43H43ClO6 — CID 123211953

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
SMILESC=C1OC(OC)(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C43H43ClO6/c1-4-46-38-23-20-32(21-24-38)26-36-27-37(22-25-39(36)44)43(45-3)42(49-30-35-18-12-7-13-19-35)41(48-29-34-16-10-6-11-17-34)40(31(2)50-43)47-28-33-14-8-5-9-15-33/h5-25,27,40-42H,2,4,26,28-30H2,1,3H3
InChIKeyYOOMQLOYJILBRU-UHFFFAOYSA-N
MW691.26 g/mol
LogP9.43
Rot. Bonds15

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 123211953) has the molecular formula C43H43ClO6 and a molecular weight of 691.26 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
PubChem CID123211953
Molecular FormulaC43H43ClO6
Molecular Weight691.26 g/mol
Exact Mass690.27
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
SMILESC=C1OC(OC)(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C43H43ClO6/c1-4-46-38-23-20-32(21-24-38)26-36-27-37(22-25-39(36)44)43(45-3)42(49-30-35-18-12-7-13-19-35)41(48-29-34-16-10-6-11-17-34)40(31(2)50-43)47-28-33-14-8-5-9-15-33/h5-25,27,40-42H,2,4,26,28-30H2,1,3H3
InChIKeyYOOMQLOYJILBRU-UHFFFAOYSA-N
XLogP9.43
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.26
LogP ≤ 59.43
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-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane (CID 123211953) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane is C=C1OC(OC)(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is YOOMQLOYJILBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43ClO6/c1-4-46-38-23-20-32(21-24-38)26-36-27-37(22-25-39(36)44)43(45-3)42(49-30-35-18-12-7-13-19-35)41(48-29-34-16-10-6-11-17-34)40(31(2)50-43)47-28-33-14-8-5-9-15-33/h5-25,27,40-42H,2,4,26,28-30H2,1,3H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 691.26 g/mol, XLogP of 9.43, 15 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-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 123211953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).