ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C46H59ClN4O9 — CID 102320843

IUPACditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)Nc1nc(Cl)nc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n1
InChIInChI=1S/C46H59ClN4O9/c1-43(2,3)58-37(52)20-23-46(24-21-38(53)59-44(4,5)6,25-22-39(54)60-45(7,8)9)51-41-48-40(47)49-42(50-41)57-31-34-26-35(55-29-32-16-12-10-13-17-32)28-36(27-34)56-30-33-18-14-11-15-19-33/h10-19,26-28H,20-25,29-31H2,1-9H3,(H,48,49,50,51)
InChIKeyWRQLVNZOMRLYMV-UHFFFAOYSA-N
MW847.45 g/mol
LogP9.78
Rot. Bonds20

About ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 102320843) has the molecular formula C46H59ClN4O9 and a molecular weight of 847.45 g/mol. Its IUPAC name is ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID102320843
Molecular FormulaC46H59ClN4O9
Molecular Weight847.45 g/mol
Exact Mass846.40
IUPAC Nameditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)Nc1nc(Cl)nc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n1
InChIInChI=1S/C46H59ClN4O9/c1-43(2,3)58-37(52)20-23-46(24-21-38(53)59-44(4,5)6,25-22-39(54)60-45(7,8)9)51-41-48-40(47)49-42(50-41)57-31-34-26-35(55-29-32-16-12-10-13-17-32)28-36(27-34)56-30-33-18-14-11-15-19-33/h10-19,26-28H,20-25,29-31H2,1-9H3,(H,48,49,50,51)
InChIKeyWRQLVNZOMRLYMV-UHFFFAOYSA-N
XLogP9.78
TPSA157.29 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.45
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate with MolForge

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Related Compounds

tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetyl]amino]heptanedioate
CID 164941106
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate
CID 69231776
tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
tert-butyl 2-chloro-4-phenylmethoxy-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 170555150
tert-butyl 2-(N-(2,6-dichlorobenzoyl)-3-phenylmethoxyanilino)acetate
CID 59029176
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 102320843) is ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)Nc1nc(Cl)nc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n1.
What is the InChIKey of ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is WRQLVNZOMRLYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59ClN4O9/c1-43(2,3)58-37(52)20-23-46(24-21-38(53)59-44(4,5)6,25-22-39(54)60-45(7,8)9)51-41-48-40(47)49-42(50-41)57-31-34-26-35(55-29-32-16-12-10-13-17-32)28-36(27-34)56-30-33-18-14-11-15-19-33/h10-19,26-28H,20-25,29-31H2,1-9H3,(H,48,49,50,51).
What are the key properties of ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 847.45 g/mol, XLogP of 9.78, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[[4-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 102320843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).