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

C34H38N2O10 — CID 145223101

IUPAC2-(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
SMILESC=C(C)C(=O)OCCOC(=O)C1C(C(=O)Nc2ccc(Oc3ccc(N)cc3)cc2)C2C(C)/C(C)=C(/C)C(=O)OCCOC(=O)C12
InChIInChI=1S/C34H38N2O10/c1-18(2)31(38)42-14-16-45-34(41)29-27(26-20(4)19(3)21(5)32(39)43-15-17-44-33(40)28(26)29)30(37)36-23-8-12-25(13-9-23)46-24-10-6-22(35)7-11-24/h6-13,20,26-29H,1,14-17,35H2,2-5H3,(H,36,37)/b21-19-
InChIKeyAFSXEFPWGJLIAH-VZCXRCSSSA-N
MW634.68 g/mol
LogP4.21
Rot. Bonds9

About 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

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 (PubChem CID 145223101) has the molecular formula C34H38N2O10 and a molecular weight of 634.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID145223101
Molecular FormulaC34H38N2O10
Molecular Weight634.68 g/mol
Exact Mass634.25
IUPAC Name2-(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
SMILESC=C(C)C(=O)OCCOC(=O)C1C(C(=O)Nc2ccc(Oc3ccc(N)cc3)cc2)C2C(C)/C(C)=C(/C)C(=O)OCCOC(=O)C12
InChIInChI=1S/C34H38N2O10/c1-18(2)31(38)42-14-16-45-34(41)29-27(26-20(4)19(3)21(5)32(39)43-15-17-44-33(40)28(26)29)30(37)36-23-8-12-25(13-9-23)46-24-10-6-22(35)7-11-24/h6-13,20,26-29H,1,14-17,35H2,2-5H3,(H,36,37)/b21-19-
InChIKeyAFSXEFPWGJLIAH-VZCXRCSSSA-N
XLogP4.21
TPSA169.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 54.21
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'}

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Related Compounds

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CID 145223091
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
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate
CID 23533105
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
2-(2-methylprop-2-enoyloxy)ethyl 2-acetyl-4-[3-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 134192398
[2-oxo-2-(4-phenoxyanilino)ethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936239
(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
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-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11906338
2-(2-methylprop-2-enoyloxy)ethyl 4-oxooxetane-2-carboxylate
CID 101194872
2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate
CID 163586130

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)C1C(C(=O)Nc2ccc(Oc3ccc(N)cc3)cc2)C2C(C)/C(C)=C(/C)C(=O)OCCOC(=O)C12.
What is the InChIKey of 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?
The InChIKey is AFSXEFPWGJLIAH-VZCXRCSSSA-N. The full InChI is InChI=1S/C34H38N2O10/c1-18(2)31(38)42-14-16-45-34(41)29-27(26-20(4)19(3)21(5)32(39)43-15-17-44-33(40)28(26)29)30(37)36-23-8-12-25(13-9-23)46-24-10-6-22(35)7-11-24/h6-13,20,26-29H,1,14-17,35H2,2-5H3,(H,36,37)/b21-19-.
What are the key properties of 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?
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 has a molecular weight of 634.68 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145223101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).