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

C43H44N2O11 — CID 135300711

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]-2-(2-methylpropyl)benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)Nc3ccc(Oc4ccc(N)cc4)cc3)c2)cc1CC(C)C
InChIInChI=1S/C43H44N2O11/c1-26(2)23-29-24-34(15-17-36(29)42(49)53-21-19-51-40(47)27(3)4)56-35-16-18-37(43(50)54-22-20-52-41(48)28(5)6)38(25-35)39(46)45-31-9-13-33(14-10-31)55-32-11-7-30(44)8-12-32/h7-18,24-26H,3,5,19-23,44H2,1-2,4,6H3,(H,45,46)
InChIKeyUPYWHWTUWKLJDS-UHFFFAOYSA-N
MW764.83 g/mol
LogP7.86
Rot. Bonds18

About 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

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 (PubChem CID 135300711) has the molecular formula C43H44N2O11 and a molecular weight of 764.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]-2-(2-methylpropyl)benzoate
PubChem CID135300711
Molecular FormulaC43H44N2O11
Molecular Weight764.83 g/mol
Exact Mass764.29
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]-2-(2-methylpropyl)benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)Nc3ccc(Oc4ccc(N)cc4)cc3)c2)cc1CC(C)C
InChIInChI=1S/C43H44N2O11/c1-26(2)23-29-24-34(15-17-36(29)42(49)53-21-19-51-40(47)27(3)4)56-35-16-18-37(43(50)54-22-20-52-41(48)28(5)6)38(25-35)39(46)45-31-9-13-33(14-10-31)55-32-11-7-30(44)8-12-32/h7-18,24-26H,3,5,19-23,44H2,1-2,4,6H3,(H,45,46)
InChIKeyUPYWHWTUWKLJDS-UHFFFAOYSA-N
XLogP7.86
TPSA178.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.83
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
CID 132577709
methyl 5-[3-[[4-(4-aminobenzoyl)phenyl]carbamoyl]-4-methoxycarbonylbenzoyl]-2-(2-methylpropyl)benzoate
CID 139335697
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-4-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382558
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382559
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321663
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
CID 171736591
dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 9323664
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
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)Nc3ccc(Oc4ccc(N)cc4)cc3)c2)cc1CC(C)C.
What is the InChIKey of 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?
The InChIKey is UPYWHWTUWKLJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O11/c1-26(2)23-29-24-34(15-17-36(29)42(49)53-21-19-51-40(47)27(3)4)56-35-16-18-37(43(50)54-22-20-52-41(48)28(5)6)38(25-35)39(46)45-31-9-13-33(14-10-31)55-32-11-7-30(44)8-12-32/h7-18,24-26H,3,5,19-23,44H2,1-2,4,6H3,(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 764.83 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135300711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).