4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate

C63H61N5O12 — CID 157294515

IUPAC4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate
SMILESCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccccc3N)c2)cc1.Nc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc(N)cc2)cc1.Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccccc3N)cc2)cc1
InChIInChI=1S/C22H28N2O4.C21H17NO4.C20H16N2O4/c23-17-9-13-19(14-10-17)27-21(25)7-5-3-1-2-4-6-8-22(26)28-20-15-11-18(24)12-16-20;1-14-9-11-17(12-10-14)25-20(23)15-5-4-6-16(13-15)21(24)26-19-8-3-2-7-18(19)22;21-15-9-11-16(12-10-15)25-19(23)13-5-7-14(8-6-13)20(24)26-18-4-2-1-3-17(18)22/h9-16H,1-8,23-24H2;2-13H,22H2,1H3;1-12H,21-22H2
InChIKeyBBEPGXADXLJDGL-UHFFFAOYSA-N
MW1080.20 g/mol
LogP11.79
Rot. Bonds19

About 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate

4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate (PubChem CID 157294515) has the molecular formula C63H61N5O12 and a molecular weight of 1080.20 g/mol. Its IUPAC name is 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate.

Molecular Properties

Compound Name4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate
PubChem CID157294515
Molecular FormulaC63H61N5O12
Molecular Weight1080.20 g/mol
Exact Mass1079.43
IUPAC Name4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate
SMILESCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccccc3N)c2)cc1.Nc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc(N)cc2)cc1.Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccccc3N)cc2)cc1
InChIInChI=1S/C22H28N2O4.C21H17NO4.C20H16N2O4/c23-17-9-13-19(14-10-17)27-21(25)7-5-3-1-2-4-6-8-22(26)28-20-15-11-18(24)12-16-20;1-14-9-11-17(12-10-14)25-20(23)15-5-4-6-16(13-15)21(24)26-19-8-3-2-7-18(19)22;21-15-9-11-16(12-10-15)25-19(23)13-5-7-14(8-6-13)20(24)26-18-4-2-1-3-17(18)22/h9-16H,1-8,23-24H2;2-13H,22H2,1H3;1-12H,21-22H2
InChIKeyBBEPGXADXLJDGL-UHFFFAOYSA-N
XLogP11.79
TPSA287.90 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.20
LogP ≤ 511.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate with MolForge

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Related Compounds

bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-aminophenyl) 8-[2-[8-(4-aminophenoxy)-8-oxooctyl]-4-hexyl-3-octylcyclohexyl]octanoate;(2-aminophenyl) 4-tert-butylbenzoate;(2-aminophenyl) 3,5-diaminobenzoate;(3-aminophenyl) 3,5-diaminobenzoate;bis(2,4-diaminophenyl) benzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(2,4-diaminophenyl) cyclohexane-1,4-dicarboxylate;(2,4-diaminophenyl) 3,5-diaminobenzoate
CID 159221755
bis(4-methylphenyl) hexanedioate
CID 521615
(2-amino-4-methylphenyl) 3-aminobenzoate;(2-amino-4-methylphenyl) 4-aminobenzoate;(4-amino-3-methylphenyl) 3-aminobenzoate;(4-amino-3-methylphenyl) 4-aminobenzoate;(2-aminophenyl) 3-aminobenzoate;(2-aminophenyl) 4-aminobenzoate;(3-aminophenyl) 3-aminobenzoate;(3-aminophenyl) 4-aminobenzoate;(4-aminophenyl) 3-aminobenzoate;(4-aminophenyl) 4-aminobenzoate;(2-aminophenyl) benzoate;(3-aminophenyl) benzoate;(4-aminophenyl) benzoate;(3-aminophenyl) 4-tert-butylbenzoate;(4-aminophenyl) 4-tert-butylbenzoate;(4-aminophenyl) 3,5-diaminobenzoate;bis(2-aminophenyl) naphthalene-2,6-dicarboxylate;bis(3-aminophenyl) naphthalene-2,6-dicarboxylate
CID 159620731
(4-aminophenyl) hexadecanoate
CID 12781238
2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid
CID 56621486
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
heptane;phenyl 4-methylbenzoate
CID 174915519

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate?
The IUPAC name of 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate (CID 157294515) is 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate.
What is the SMILES notation for 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate?
The canonical SMILES for 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate is Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccccc3N)c2)cc1.Nc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc(N)cc2)cc1.Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccccc3N)cc2)cc1.
What is the InChIKey of 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate?
The InChIKey is BBEPGXADXLJDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4.C21H17NO4.C20H16N2O4/c23-17-9-13-19(14-10-17)27-21(25)7-5-3-1-2-4-6-8-22(26)28-20-15-11-18(24)12-16-20;1-14-9-11-17(12-10-14)25-20(23)15-5-4-6-16(13-15)21(24)26-19-8-3-2-7-18(19)22;21-15-9-11-16(12-10-15)25-19(23)13-5-7-14(8-6-13)20(24)26-18-4-2-1-3-17(18)22/h9-16H,1-8,23-24H2;2-13H,22H2,1H3;1-12H,21-22H2.
What are the key properties of 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate?
4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate has a molecular weight of 1080.20 g/mol, XLogP of 11.79, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-aminophenyl) 1-O-(4-aminophenyl) benzene-1,4-dicarboxylate;3-O-(2-aminophenyl) 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate;bis(4-aminophenyl) decanedioate is sourced from PubChem (CID 157294515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).