2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate

C34H32N2O6 — CID 126571556

IUPAC2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(N)ccc1Oc1ccc(-c2ccc(Oc3ccc(N)cc3CCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C34H32N2O6/c1-3-33(37)39-19-17-25-21-27(35)9-15-31(25)41-29-11-5-23(6-12-29)24-7-13-30(14-8-24)42-32-16-10-28(36)22-26(32)18-20-40-34(38)4-2/h3-16,21-22H,1-2,17-20,35-36H2
InChIKeyOWSNJNNNYBKCRQ-UHFFFAOYSA-N
MW564.64 g/mol
LogP6.65
Rot. Bonds13

About 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate

2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate (PubChem CID 126571556) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate
PubChem CID126571556
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(N)ccc1Oc1ccc(-c2ccc(Oc3ccc(N)cc3CCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C34H32N2O6/c1-3-33(37)39-19-17-25-21-27(35)9-15-31(25)41-29-11-5-23(6-12-29)24-7-13-30(14-8-24)42-32-16-10-28(36)22-26(32)18-20-40-34(38)4-2/h3-16,21-22H,1-2,17-20,35-36H2
InChIKeyOWSNJNNNYBKCRQ-UHFFFAOYSA-N
XLogP6.65
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl prop-2-enoate
CID 122660279
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[4-[4-phenoxy-3-[3-phenoxy-5-[4-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate
CID 123959344
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
[2-fluoro-4-[3-fluoro-4-(2-prop-2-enoyloxyethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 122660269
5-(2,4-diaminophenyl)pentyl prop-2-enoate
CID 141309380
2-(2-chlorophenyl)ethyl prop-2-enoate
CID 18316827
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid
CID 162702389

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate (CID 126571556) is 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(N)ccc1Oc1ccc(-c2ccc(Oc3ccc(N)cc3CCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate?
The InChIKey is OWSNJNNNYBKCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-3-33(37)39-19-17-25-21-27(35)9-15-31(25)41-29-11-5-23(6-12-29)24-7-13-30(14-8-24)42-32-16-10-28(36)22-26(32)18-20-40-34(38)4-2/h3-16,21-22H,1-2,17-20,35-36H2.
What are the key properties of 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate?
2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate has a molecular weight of 564.64 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-[4-[4-[4-amino-2-(2-prop-2-enoyloxyethyl)phenoxy]phenyl]phenoxy]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 126571556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).