bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate

C69H98N2O10 — CID 87366104

IUPACbis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
SMILESCCCCCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCOC(=O)C(Cc2ccc(N)cc2)(Cc2ccc(N)cc2)C(=O)OCCCCCCCCCCCOc2ccc(/C=C/C(=O)OCCCCCC)cc2)cc1
InChIInChI=1S/C69H98N2O10/c1-3-5-7-23-51-78-65(72)47-37-57-33-43-63(44-34-57)76-49-25-19-15-11-9-13-17-21-27-53-80-67(74)69(55-59-29-39-61(70)40-30-59,56-60-31-41-62(71)42-32-60)68(75)81-54-28-22-18-14-10-12-16-20-26-50-77-64-45-35-58(36-46-64)38-48-66(73)79-52-24-8-6-4-2/h29-48H,3-28,49-56,70-71H2,1-2H3/b47-37+,48-38+
InChIKeyASRGQBUVNGULIZ-NGDKDHJKSA-N
MW1115.55 g/mol
LogP16.16
Rot. Bonds46

About bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate

bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate (PubChem CID 87366104) has the molecular formula C69H98N2O10 and a molecular weight of 1115.55 g/mol. Its IUPAC name is bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
PubChem CID87366104
Molecular FormulaC69H98N2O10
Molecular Weight1115.55 g/mol
Exact Mass1114.72
IUPAC Namebis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
SMILESCCCCCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCOC(=O)C(Cc2ccc(N)cc2)(Cc2ccc(N)cc2)C(=O)OCCCCCCCCCCCOc2ccc(/C=C/C(=O)OCCCCCC)cc2)cc1
InChIInChI=1S/C69H98N2O10/c1-3-5-7-23-51-78-65(72)47-37-57-33-43-63(44-34-57)76-49-25-19-15-11-9-13-17-21-27-53-80-67(74)69(55-59-29-39-61(70)40-30-59,56-60-31-41-62(71)42-32-60)68(75)81-54-28-22-18-14-10-12-16-20-26-50-77-64-45-35-58(36-46-64)38-48-66(73)79-52-24-8-6-4-2/h29-48H,3-28,49-56,70-71H2,1-2H3/b47-37+,48-38+
InChIKeyASRGQBUVNGULIZ-NGDKDHJKSA-N
XLogP16.16
TPSA175.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.55
LogP ≤ 516.16
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
CID 91009408
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
2-[7-(4-aminophenyl)-1,13-bis[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]tridecan-7-yl]-2-[(4-aminophenyl)methyl]propanedioic acid
CID 173090656
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198

Frequently Asked Questions

What is the IUPAC name of bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate?
The IUPAC name of bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate (CID 87366104) is bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate.
What is the SMILES notation for bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate?
The canonical SMILES for bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate is CCCCCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCOC(=O)C(Cc2ccc(N)cc2)(Cc2ccc(N)cc2)C(=O)OCCCCCCCCCCCOc2ccc(/C=C/C(=O)OCCCCCC)cc2)cc1.
What is the InChIKey of bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate?
The InChIKey is ASRGQBUVNGULIZ-NGDKDHJKSA-N. The full InChI is InChI=1S/C69H98N2O10/c1-3-5-7-23-51-78-65(72)47-37-57-33-43-63(44-34-57)76-49-25-19-15-11-9-13-17-21-27-53-80-67(74)69(55-59-29-39-61(70)40-30-59,56-60-31-41-62(71)42-32-60)68(75)81-54-28-22-18-14-10-12-16-20-26-50-77-64-45-35-58(36-46-64)38-48-66(73)79-52-24-8-6-4-2/h29-48H,3-28,49-56,70-71H2,1-2H3/b47-37+,48-38+.
What are the key properties of bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate?
bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate has a molecular weight of 1115.55 g/mol, XLogP of 16.16, 46 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate is sourced from PubChem (CID 87366104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).