3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile

C35H37ClN2O8 — CID 155367619

IUPAC3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCC(O)C(O)C(O)C(O)CO)cc2Cl)cccc1-c1cccc(O)c1
InChIInChI=1S/C35H37ClN2O8/c1-21-25(8-4-10-28(21)24-7-3-9-27(40)12-24)20-46-33-14-32(45-19-23-6-2-5-22(11-23)15-37)26(13-29(33)36)16-38-17-30(41)34(43)35(44)31(42)18-39/h2-14,30-31,34-35,38-44H,16-20H2,1H3
InChIKeyAXOLFRWKJXWXLY-UHFFFAOYSA-N
MW649.14 g/mol
LogP3.58
Rot. Bonds15

About 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile

3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile (PubChem CID 155367619) has the molecular formula C35H37ClN2O8 and a molecular weight of 649.14 g/mol. Its IUPAC name is 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile
PubChem CID155367619
Molecular FormulaC35H37ClN2O8
Molecular Weight649.14 g/mol
Exact Mass648.22
IUPAC Name3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCC(O)C(O)C(O)C(O)CO)cc2Cl)cccc1-c1cccc(O)c1
InChIInChI=1S/C35H37ClN2O8/c1-21-25(8-4-10-28(21)24-7-3-9-27(40)12-24)20-46-33-14-32(45-19-23-6-2-5-22(11-23)15-37)26(13-29(33)36)16-38-17-30(41)34(43)35(44)31(42)18-39/h2-14,30-31,34-35,38-44H,16-20H2,1H3
InChIKeyAXOLFRWKJXWXLY-UHFFFAOYSA-N
XLogP3.58
TPSA175.66 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 53.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
CID 175081444
(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156787051
(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
CID 155375232
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134230985
N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434667
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
CID 118435112
3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile
CID 171616719
4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 155375258
(2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid
CID 135361195
(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175876754
5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020657
(3S)-4-[[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]naphthalen-2-yl]methylamino]-3-hydroxybutanoic acid
CID 135361436

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile (CID 155367619) is 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCC(O)C(O)C(O)C(O)CO)cc2Cl)cccc1-c1cccc(O)c1.
What is the InChIKey of 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is AXOLFRWKJXWXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN2O8/c1-21-25(8-4-10-28(21)24-7-3-9-27(40)12-24)20-46-33-14-32(45-19-23-6-2-5-22(11-23)15-37)26(13-29(33)36)16-38-17-30(41)34(43)35(44)31(42)18-39/h2-14,30-31,34-35,38-44H,16-20H2,1H3.
What are the key properties of 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile?
3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 649.14 g/mol, XLogP of 3.58, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 155367619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).