[4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate

C23H26N2O6 — CID 163517892

IUPAC[4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OCc1ccc(OCCCOc2ccc(COC(=O)C(=C)N)cc2)cc1
InChIInChI=1S/C23H26N2O6/c1-16(24)22(26)30-14-18-4-8-20(9-5-18)28-12-3-13-29-21-10-6-19(7-11-21)15-31-23(27)17(2)25/h4-11H,1-3,12-15,24-25H2
InChIKeyDIHYYZQCNLXNKQ-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.57
Rot. Bonds12

About [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate

[4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate (PubChem CID 163517892) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate.

Molecular Properties

Compound Name[4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate
PubChem CID163517892
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OCc1ccc(OCCCOc2ccc(COC(=O)C(=C)N)cc2)cc1
InChIInChI=1S/C23H26N2O6/c1-16(24)22(26)30-14-18-4-8-20(9-5-18)28-12-3-13-29-21-10-6-19(7-11-21)15-31-23(27)17(2)25/h4-11H,1-3,12-15,24-25H2
InChIKeyDIHYYZQCNLXNKQ-UHFFFAOYSA-N
XLogP2.57
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588
[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 70189318
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584
(4-nonoxyphenyl)methyl carbamate
CID 154021041
(4-propoxyphenyl)methyl acetate
CID 150263336
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
[4-(2-phenylethoxy)phenyl]methyl carbamate
CID 141040425
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate
CID 102354005
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
4-[(4-propoxyphenoxy)methyl]benzamide
CID 24605968
4-methyl-2-[(4-propoxyphenyl)methoxy]benzamide
CID 75396537

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate?
The IUPAC name of [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate (CID 163517892) is [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate.
What is the SMILES notation for [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate?
The canonical SMILES for [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate is C=C(N)C(=O)OCc1ccc(OCCCOc2ccc(COC(=O)C(=C)N)cc2)cc1.
What is the InChIKey of [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate?
The InChIKey is DIHYYZQCNLXNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-16(24)22(26)30-14-18-4-8-20(9-5-18)28-12-3-13-29-21-10-6-19(7-11-21)15-31-23(27)17(2)25/h4-11H,1-3,12-15,24-25H2.
What are the key properties of [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate?
[4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 2.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate is sourced from PubChem (CID 163517892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).