6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate

C29H34N2O3 — CID 118554210

IUPAC6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CC(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-2-29(32)34-20-6-4-3-5-19-33-27-17-7-22(8-18-27)21-28(23-9-13-25(30)14-10-23)24-11-15-26(31)16-12-24/h2,7-18,28H,1,3-6,19-21,30-31H2
InChIKeyGDCIPZHPJKJAHA-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.89
Rot. Bonds13

About 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate

6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate (PubChem CID 118554210) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate
PubChem CID118554210
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CC(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-2-29(32)34-20-6-4-3-5-19-33-27-17-7-22(8-18-27)21-28(23-9-13-25(30)14-10-23)24-11-15-26(31)16-12-24/h2,7-18,28H,1,3-6,19-21,30-31H2
InChIKeyGDCIPZHPJKJAHA-UHFFFAOYSA-N
XLogP5.89
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid
CID 70363903
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate (CID 118554210) is 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(CC(c2ccc(N)cc2)c2ccc(N)cc2)cc1.
What is the InChIKey of 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is GDCIPZHPJKJAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-2-29(32)34-20-6-4-3-5-19-33-27-17-7-22(8-18-27)21-28(23-9-13-25(30)14-10-23)24-11-15-26(31)16-12-24/h2,7-18,28H,1,3-6,19-21,30-31H2.
What are the key properties of 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 458.60 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 118554210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).