ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate

C43H54N2O10 — CID 145223091

IUPACethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1C2CC(C1C(=O)Nc1ccc(Oc3ccc(N)cc3)cc1)C1C2C2CC13C(C)C(C)C(C)C(=O)OCCOC(=O)C23.CC
InChIInChI=1S/C41H48N2O10.C2H6/c1-20(2)37(45)49-14-16-51-39(47)33-28-18-29(32(33)36(44)43-25-8-12-27(13-9-25)53-26-10-6-24(42)7-11-26)34-31(28)30-19-41(34)23(5)21(3)22(4)38(46)50-15-17-52-40(48)35(30)41;1-2/h6-13,21-23,28-35H,1,14-19,42H2,2-5H3,(H,43,44);1-2H3
InChIKeyKOSKGTIPMQTDAF-UHFFFAOYSA-N
MW758.91 g/mol
LogP6.45
Rot. Bonds9

About ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate

ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate (PubChem CID 145223091) has the molecular formula C43H54N2O10 and a molecular weight of 758.91 g/mol. Its IUPAC name is ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate.

Molecular Properties

Compound Nameethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate
PubChem CID145223091
Molecular FormulaC43H54N2O10
Molecular Weight758.91 g/mol
Exact Mass758.38
IUPAC Nameethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1C2CC(C1C(=O)Nc1ccc(Oc3ccc(N)cc3)cc1)C1C2C2CC13C(C)C(C)C(C)C(=O)OCCOC(=O)C23.CC
InChIInChI=1S/C41H48N2O10.C2H6/c1-20(2)37(45)49-14-16-51-39(47)33-28-18-29(32(33)36(44)43-25-8-12-27(13-9-25)53-26-10-6-24(42)7-11-26)34-31(28)30-19-41(34)23(5)21(3)22(4)38(46)50-15-17-52-40(48)35(30)41;1-2/h6-13,21-23,28-35H,1,14-19,42H2,2-5H3,(H,43,44);1-2H3
InChIKeyKOSKGTIPMQTDAF-UHFFFAOYSA-N
XLogP6.45
TPSA169.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate with MolForge

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl (8Z)-12-[[4-(4-aminophenoxy)phenyl]carbamoyl]-8,9,10-trimethyl-2,7-dioxo-3,6-dioxabicyclo[9.2.0]tridec-8-ene-13-carboxylate
CID 145223101
(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11906338
N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 3693224
(1R,3R,6S,7R,9R)-N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11893792
methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
2-(2-methylprop-2-enoyloxy)ethyl 4-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]-2-(2-methylpropyl)benzoate
CID 135300711
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206
(1R,3S,6R,7R,9R)-N-[4-(4-chlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2221876
(1R,3S,6R,7S,9S)-N-[4-(4-bromophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726041
(1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 51442549
2-(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-methylprop-2-enoate
CID 58887182

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate?
The IUPAC name of ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate (CID 145223091) is ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate.
What is the SMILES notation for ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate?
The canonical SMILES for ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate is C=C(C)C(=O)OCCOC(=O)C1C2CC(C1C(=O)Nc1ccc(Oc3ccc(N)cc3)cc1)C1C2C2CC13C(C)C(C)C(C)C(=O)OCCOC(=O)C23.CC.
What is the InChIKey of ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate?
The InChIKey is KOSKGTIPMQTDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N2O10.C2H6/c1-20(2)37(45)49-14-16-51-39(47)33-28-18-29(32(33)36(44)43-25-8-12-27(13-9-25)53-26-10-6-24(42)7-11-26)34-31(28)30-19-41(34)23(5)21(3)22(4)38(46)50-15-17-52-40(48)35(30)41;1-2/h6-13,21-23,28-35H,1,14-19,42H2,2-5H3,(H,43,44);1-2H3.
What are the key properties of ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate?
ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate has a molecular weight of 758.91 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylprop-2-enoyloxy)ethyl 16-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2,3,4-trimethyl-5,10-dioxo-6,9-dioxapentacyclo[10.6.1.114,17.01,11.013,18]icosane-15-carboxylate is sourced from PubChem (CID 145223091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).