methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate

C47H56N2O9 — CID 71747766

IUPACmethyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc3c2Oc2c(C(=O)Nc4ccc(C(=O)OC)cc4OC(C)C)cc(C(C)(C)C)cc2C3(C)C)c(OC(C)C)c1
InChIInChI=1S/C47H56N2O9/c1-25(2)56-37-19-27(43(52)54-13)15-17-35(37)48-41(50)31-21-29(45(5,6)7)23-33-39(31)58-40-32(22-30(46(8,9)10)24-34(40)47(33,11)12)42(51)49-36-18-16-28(44(53)55-14)20-38(36)57-26(3)4/h15-26H,1-14H3,(H,48,50)(H,49,51)
InChIKeyAFNKLAAJEAOVAA-UHFFFAOYSA-N
MW792.97 g/mol
LogP10.37
Rot. Bonds10

About methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate

methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate (PubChem CID 71747766) has the molecular formula C47H56N2O9 and a molecular weight of 792.97 g/mol. Its IUPAC name is methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate
PubChem CID71747766
Molecular FormulaC47H56N2O9
Molecular Weight792.97 g/mol
Exact Mass792.40
IUPAC Namemethyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc3c2Oc2c(C(=O)Nc4ccc(C(=O)OC)cc4OC(C)C)cc(C(C)(C)C)cc2C3(C)C)c(OC(C)C)c1
InChIInChI=1S/C47H56N2O9/c1-25(2)56-37-19-27(43(52)54-13)15-17-35(37)48-41(50)31-21-29(45(5,6)7)23-33-39(31)58-40-32(22-30(46(8,9)10)24-34(40)47(33,11)12)42(51)49-36-18-16-28(44(53)55-14)20-38(36)57-26(3)4/h15-26H,1-14H3,(H,48,50)(H,49,51)
InChIKeyAFNKLAAJEAOVAA-UHFFFAOYSA-N
XLogP10.37
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 71745614
methyl 4-[[4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71745793
methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
CID 71745232
methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121356673
methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121360358
methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
CID 102145635
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
CID 46853429
methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
CID 86274849
methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
CID 119303142
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate?
The IUPAC name of methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate (CID 71747766) is methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate?
The canonical SMILES for methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate is COC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc3c2Oc2c(C(=O)Nc4ccc(C(=O)OC)cc4OC(C)C)cc(C(C)(C)C)cc2C3(C)C)c(OC(C)C)c1.
What is the InChIKey of methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate?
The InChIKey is AFNKLAAJEAOVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N2O9/c1-25(2)56-37-19-27(43(52)54-13)15-17-35(37)48-41(50)31-21-29(45(5,6)7)23-33-39(31)58-40-32(22-30(46(8,9)10)24-34(40)47(33,11)12)42(51)49-36-18-16-28(44(53)55-14)20-38(36)57-26(3)4/h15-26H,1-14H3,(H,48,50)(H,49,51).
What are the key properties of methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate?
methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate has a molecular weight of 792.97 g/mol, XLogP of 10.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 71747766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).