bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate

C67H78N2O12 — CID 91009408

IUPACbis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
SMILESCCCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCOC(=O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(=O)OCCCCOc3ccc(C=CC(=O)Oc4ccc(OCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C67H78N2O12/c1-3-5-7-9-43-74-59-33-37-61(38-34-59)80-63(70)41-23-51-19-29-57(30-20-51)76-45-11-13-47-78-65(72)67(49-53-15-25-55(68)26-16-53,50-54-17-27-56(69)28-18-54)66(73)79-48-14-12-46-77-58-31-21-52(22-32-58)24-42-64(71)81-62-39-35-60(36-40-62)75-44-10-8-6-4-2/h15-42H,3-14,43-50,68-69H2,1-2H3
InChIKeyQTVRBBOUVVAATQ-UHFFFAOYSA-N
MW1103.36 g/mol
LogP13.58
Rot. Bonds36

About bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate

bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate (PubChem CID 91009408) has the molecular formula C67H78N2O12 and a molecular weight of 1103.36 g/mol. Its IUPAC name is bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
PubChem CID91009408
Molecular FormulaC67H78N2O12
Molecular Weight1103.36 g/mol
Exact Mass1102.56
IUPAC Namebis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
SMILESCCCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCOC(=O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(=O)OCCCCOc3ccc(C=CC(=O)Oc4ccc(OCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C67H78N2O12/c1-3-5-7-9-43-74-59-33-37-61(38-34-59)80-63(70)41-23-51-19-29-57(30-20-51)76-45-11-13-47-78-65(72)67(49-53-15-25-55(68)26-16-53,50-54-17-27-56(69)28-18-54)66(73)79-48-14-12-46-77-58-31-21-52(22-32-58)24-42-64(71)81-62-39-35-60(36-40-62)75-44-10-8-6-4-2/h15-42H,3-14,43-50,68-69H2,1-2H3
InChIKeyQTVRBBOUVVAATQ-UHFFFAOYSA-N
XLogP13.58
TPSA194.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.36
LogP ≤ 513.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
CID 87366104
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
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate
CID 68528673
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate?
The IUPAC name of bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate (CID 91009408) is bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate.
What is the SMILES notation for bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate?
The canonical SMILES for bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate is CCCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCOC(=O)C(Cc3ccc(N)cc3)(Cc3ccc(N)cc3)C(=O)OCCCCOc3ccc(C=CC(=O)Oc4ccc(OCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate?
The InChIKey is QTVRBBOUVVAATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H78N2O12/c1-3-5-7-9-43-74-59-33-37-61(38-34-59)80-63(70)41-23-51-19-29-57(30-20-51)76-45-11-13-47-78-65(72)67(49-53-15-25-55(68)26-16-53,50-54-17-27-56(69)28-18-54)66(73)79-48-14-12-46-77-58-31-21-52(22-32-58)24-42-64(71)81-62-39-35-60(36-40-62)75-44-10-8-6-4-2/h15-42H,3-14,43-50,68-69H2,1-2H3.
What are the key properties of bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate?
bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate has a molecular weight of 1103.36 g/mol, XLogP of 13.58, 36 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate is sourced from PubChem (CID 91009408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).