4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide

C39H43ClN2O8 — CID 146402806

IUPAC4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide
SMILESO=C(NCC(O)C(O)C(O)C(O)CO)c1ccc(CCc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)cc1
InChIInChI=1S/C39H43ClN2O8/c40-32-14-9-25(6-5-24-7-10-26(11-8-24)38(48)42-21-33(44)36(46)37(47)34(45)22-43)19-27(32)23-49-39(16-17-39)31-20-41-18-15-29(31)30-3-1-2-4-35(30)50-28-12-13-28/h1-4,7-11,14-15,18-20,28,33-34,36-37,43-47H,5-6,12-13,16-17,21-23H2,(H,42,48)
InChIKeyUJSXPAURAZUKMO-UHFFFAOYSA-N
MW703.23 g/mol
LogP4.10
Rot. Bonds17

About 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide

4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide (PubChem CID 146402806) has the molecular formula C39H43ClN2O8 and a molecular weight of 703.23 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide
PubChem CID146402806
Molecular FormulaC39H43ClN2O8
Molecular Weight703.23 g/mol
Exact Mass702.27
IUPAC Name4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide
SMILESO=C(NCC(O)C(O)C(O)C(O)CO)c1ccc(CCc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)cc1
InChIInChI=1S/C39H43ClN2O8/c40-32-14-9-25(6-5-24-7-10-26(11-8-24)38(48)42-21-33(44)36(46)37(47)34(45)22-43)19-27(32)23-49-39(16-17-39)31-20-41-18-15-29(31)30-3-1-2-4-35(30)50-28-12-13-28/h1-4,7-11,14-15,18-20,28,33-34,36-37,43-47H,5-6,12-13,16-17,21-23H2,(H,42,48)
InChIKeyUJSXPAURAZUKMO-UHFFFAOYSA-N
XLogP4.10
TPSA161.60 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.23
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide?
The IUPAC name of 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide (CID 146402806) is 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide.
What is the SMILES notation for 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide?
The canonical SMILES for 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide is O=C(NCC(O)C(O)C(O)C(O)CO)c1ccc(CCc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)cc1.
What is the InChIKey of 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide?
The InChIKey is UJSXPAURAZUKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClN2O8/c40-32-14-9-25(6-5-24-7-10-26(11-8-24)38(48)42-21-33(44)36(46)37(47)34(45)22-43)19-27(32)23-49-39(16-17-39)31-20-41-18-15-29(31)30-3-1-2-4-35(30)50-28-12-13-28/h1-4,7-11,14-15,18-20,28,33-34,36-37,43-47H,5-6,12-13,16-17,21-23H2,(H,42,48).
What are the key properties of 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide?
4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide has a molecular weight of 703.23 g/mol, XLogP of 4.10, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]ethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide is sourced from PubChem (CID 146402806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).