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

C69H82N2O12 — CID 173090656

IUPAC2-[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
SMILESCCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCCCC(CCCCCCOc3ccc(C=CC(=O)Oc4ccc(OCCCCC)cc4)cc3)(c3ccc(N)cc3)C(Cc3ccc(N)cc3)(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C69H82N2O12/c1-3-5-13-47-78-60-35-39-62(40-36-60)82-64(72)43-23-52-19-31-58(32-20-52)80-49-15-9-7-11-45-68(55-25-29-57(71)30-26-55,69(66(74)75,67(76)77)51-54-17-27-56(70)28-18-54)46-12-8-10-16-50-81-59-33-21-53(22-34-59)24-44-65(73)83-63-41-37-61(38-42-63)79-48-14-6-4-2/h17-44H,3-16,45-51,70-71H2,1-2H3,(H,74,75)(H,76,77)
InChIKeyVZWWIJRPUFECFJ-UHFFFAOYSA-N
MW1131.42 g/mol
LogP14.92
Rot. Bonds38

About 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

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 (PubChem CID 173090656) has the molecular formula C69H82N2O12 and a molecular weight of 1131.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID173090656
Molecular FormulaC69H82N2O12
Molecular Weight1131.42 g/mol
Exact Mass1130.59
IUPAC Name2-[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
SMILESCCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCCCC(CCCCCCOc3ccc(C=CC(=O)Oc4ccc(OCCCCC)cc4)cc3)(c3ccc(N)cc3)C(Cc3ccc(N)cc3)(C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C69H82N2O12/c1-3-5-13-47-78-60-35-39-62(40-36-60)82-64(72)43-23-52-19-31-58(32-20-52)80-49-15-9-7-11-45-68(55-25-29-57(71)30-26-55,69(66(74)75,67(76)77)51-54-17-27-56(70)28-18-54)46-12-8-10-16-50-81-59-33-21-53(22-34-59)24-44-65(73)83-63-41-37-61(38-42-63)79-48-14-6-4-2/h17-44H,3-16,45-51,70-71H2,1-2H3,(H,74,75)(H,76,77)
InChIKeyVZWWIJRPUFECFJ-UHFFFAOYSA-N
XLogP14.92
TPSA216.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.42
LogP ≤ 514.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

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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
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
CID 87366104
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
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
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 102265301
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCCCC(CCCCCCOc3ccc(C=CC(=O)Oc4ccc(OCCCCC)cc4)cc3)(c3ccc(N)cc3)C(Cc3ccc(N)cc3)(C(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is VZWWIJRPUFECFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H82N2O12/c1-3-5-13-47-78-60-35-39-62(40-36-60)82-64(72)43-23-52-19-31-58(32-20-52)80-49-15-9-7-11-45-68(55-25-29-57(71)30-26-55,69(66(74)75,67(76)77)51-54-17-27-56(70)28-18-54)46-12-8-10-16-50-81-59-33-21-53(22-34-59)24-44-65(73)83-63-41-37-61(38-42-63)79-48-14-6-4-2/h17-44H,3-16,45-51,70-71H2,1-2H3,(H,74,75)(H,76,77).
What are the key properties of 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?
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 has a molecular weight of 1131.42 g/mol, XLogP of 14.92, 38 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173090656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).