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

C42H40N2O11 — CID 134192398

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 2-acetyl-4-[3-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)Nc3ccc(Oc4ccc(NC)cc4)cc3)c2)cc1C(C)=O
InChIInChI=1S/C42H40N2O11/c1-25(2)39(47)51-19-21-53-41(49)34-17-7-28(23-36(34)27(5)45)29-8-18-35(42(50)54-22-20-52-40(48)26(3)4)37(24-29)38(46)44-31-11-15-33(16-12-31)55-32-13-9-30(43-6)10-14-32/h7-18,23-24,43H,1,3,19-22H2,2,4-6H3,(H,44,46)
InChIKeyZJEJFTWXIBENQJ-UHFFFAOYSA-N
MW748.78 g/mol
LogP7.19
Rot. Bonds17

About 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

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 (PubChem CID 134192398) has the molecular formula C42H40N2O11 and a molecular weight of 748.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 2-acetyl-4-[3-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
PubChem CID134192398
Molecular FormulaC42H40N2O11
Molecular Weight748.78 g/mol
Exact Mass748.26
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 2-acetyl-4-[3-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)Nc3ccc(Oc4ccc(NC)cc4)cc3)c2)cc1C(C)=O
InChIInChI=1S/C42H40N2O11/c1-25(2)39(47)51-19-21-53-41(49)34-17-7-28(23-36(34)27(5)45)29-8-18-35(42(50)54-22-20-52-40(48)26(3)4)37(24-29)38(46)44-31-11-15-33(16-12-31)55-32-13-9-30(43-6)10-14-32/h7-18,23-24,43H,1,3,19-22H2,2,4-6H3,(H,44,46)
InChIKeyZJEJFTWXIBENQJ-UHFFFAOYSA-N
XLogP7.19
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.78
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
CID 132577709
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-4-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382558
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382559
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
CID 137331119
4-(4-acetylphenoxy)-N-[4-[[4-(methylamino)phenyl]methyl]phenyl]benzamide
CID 23531471
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(4-methoxyphenyl)ethylcarbamoyl]benzoate
CID 130191243
5-[4-[[4-[[4-[4-[(4-aminophenyl)carbamoyl]-3-carboxyphenyl]-2-carboxybenzoyl]amino]phenyl]methoxycarbonyl]-3-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
CID 159264666

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)Nc3ccc(Oc4ccc(NC)cc4)cc3)c2)cc1C(C)=O.
What is the InChIKey of 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?
The InChIKey is ZJEJFTWXIBENQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O11/c1-25(2)39(47)51-19-21-53-41(49)34-17-7-28(23-36(34)27(5)45)29-8-18-35(42(50)54-22-20-52-40(48)26(3)4)37(24-29)38(46)44-31-11-15-33(16-12-31)55-32-13-9-30(43-6)10-14-32/h7-18,23-24,43H,1,3,19-22H2,2,4-6H3,(H,44,46).
What are the key properties of 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?
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 has a molecular weight of 748.78 g/mol, XLogP of 7.19, 17 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 2-acetyl-4-[3-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate is sourced from PubChem (CID 134192398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).