[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

C27H25NO7 — CID 89271786

IUPAC[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C27H25NO7/c1-2-25(29)32-17-3-4-18-33-27(31)35-24-15-9-21(10-16-24)26(30)34-23-13-7-20(8-14-23)19-5-11-22(28)12-6-19/h2,5-16H,1,3-4,17-18,28H2
InChIKeyLQKSIHNCGZVQBO-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.18
Rot. Bonds10

About [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate (PubChem CID 89271786) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate.

Molecular Properties

Compound Name[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
PubChem CID89271786
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C27H25NO7/c1-2-25(29)32-17-3-4-18-33-27(31)35-24-15-9-21(10-16-24)26(30)34-23-13-7-20(8-14-23)19-5-11-22(28)12-6-19/h2,5-16H,1,3-4,17-18,28H2
InChIKeyLQKSIHNCGZVQBO-UHFFFAOYSA-N
XLogP5.18
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate with MolForge

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Related Compounds

[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 59998576
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409109
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?
The IUPAC name of [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate (CID 89271786) is [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate.
What is the SMILES notation for [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?
The canonical SMILES for [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?
The InChIKey is LQKSIHNCGZVQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c1-2-25(29)32-17-3-4-18-33-27(31)35-24-15-9-21(10-16-24)26(30)34-23-13-7-20(8-14-23)19-5-11-22(28)12-6-19/h2,5-16H,1,3-4,17-18,28H2.
What are the key properties of [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate has a molecular weight of 475.50 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate is sourced from PubChem (CID 89271786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).