3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile

C33H29ClN4O4 — CID 156771159

IUPAC3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile
SMILESCC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C33H29ClN4O4/c1-33(19-39,20-40)38-17-25-14-28(34)30(15-29(25)41-18-23-8-5-7-22(13-23)16-35)42-32-27-12-6-11-26(31(27)36-21-37-32)24-9-3-2-4-10-24/h2-15,21,38-40H,17-20H2,1H3
InChIKeyBSTSZVBDCBPMCL-UHFFFAOYSA-N
MW581.07 g/mol
LogP6.03
Rot. Bonds11

About 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile

3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile (PubChem CID 156771159) has the molecular formula C33H29ClN4O4 and a molecular weight of 581.07 g/mol. Its IUPAC name is 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile
PubChem CID156771159
Molecular FormulaC33H29ClN4O4
Molecular Weight581.07 g/mol
Exact Mass580.19
IUPAC Name3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile
SMILESCC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C33H29ClN4O4/c1-33(19-39,20-40)38-17-25-14-28(34)30(15-29(25)41-18-23-8-5-7-22(13-23)16-35)42-32-27-12-6-11-26(31(27)36-21-37-32)24-9-3-2-4-10-24/h2-15,21,38-40H,17-20H2,1H3
InChIKeyBSTSZVBDCBPMCL-UHFFFAOYSA-N
XLogP6.03
TPSA120.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile (CID 156771159) is 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile is CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile?
The InChIKey is BSTSZVBDCBPMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O4/c1-33(19-39,20-40)38-17-25-14-28(34)30(15-29(25)41-18-23-8-5-7-22(13-23)16-35)42-32-27-12-6-11-26(31(27)36-21-37-32)24-9-3-2-4-10-24/h2-15,21,38-40H,17-20H2,1H3.
What are the key properties of 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile?
3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile has a molecular weight of 581.07 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 156771159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).