2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol

C23H27ClO5 — CID 90785485

IUPAC2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
SMILESCOCC1OC(c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C23H27ClO5/c1-28-12-19-20(25)21(26)22(27)23(29-19)16-8-9-18(24)17(11-16)10-13-2-4-14(5-3-13)15-6-7-15/h2-5,8-9,11,15,19-23,25-27H,6-7,10,12H2,1H3
InChIKeyAZYDVGZALIQKLV-UHFFFAOYSA-N
MW418.92 g/mol
LogP2.98
Rot. Bonds6

About 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol

2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol (PubChem CID 90785485) has the molecular formula C23H27ClO5 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
PubChem CID90785485
Molecular FormulaC23H27ClO5
Molecular Weight418.92 g/mol
Exact Mass418.15
IUPAC Name2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
SMILESCOCC1OC(c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C23H27ClO5/c1-28-12-19-20(25)21(26)22(27)23(29-19)16-8-9-18(24)17(11-16)10-13-2-4-14(5-3-13)15-6-7-15/h2-5,8-9,11,15,19-23,25-27H,6-7,10,12H2,1H3
InChIKeyAZYDVGZALIQKLV-UHFFFAOYSA-N
XLogP2.98
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol (CID 90785485) is 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol is COCC1OC(c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol?
The InChIKey is AZYDVGZALIQKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO5/c1-28-12-19-20(25)21(26)22(27)23(29-19)16-8-9-18(24)17(11-16)10-13-2-4-14(5-3-13)15-6-7-15/h2-5,8-9,11,15,19-23,25-27H,6-7,10,12H2,1H3.
What are the key properties of 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol has a molecular weight of 418.92 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90785485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).