11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate

C32H43NO5 — CID 89420091

IUPAC11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/C(N)=C/c2ccc3c(c2)OCC3)cc1OC
InChIInChI=1S/C32H43NO5/c1-24(2)32(34)38-19-12-10-8-6-4-5-7-9-11-18-36-29-16-15-27(23-31(29)35-3)28(33)21-25-13-14-26-17-20-37-30(26)22-25/h13-16,21-23H,1,4-12,17-20,33H2,2-3H3/b28-21-
InChIKeyJCMFFIUBHDQARI-HFTWOUSFSA-N
MW521.70 g/mol
LogP7.10
Rot. Bonds17

About 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate

11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 89420091) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
PubChem CID89420091
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/C(N)=C/c2ccc3c(c2)OCC3)cc1OC
InChIInChI=1S/C32H43NO5/c1-24(2)32(34)38-19-12-10-8-6-4-5-7-9-11-18-36-29-16-15-27(23-31(29)35-3)28(33)21-25-13-14-26-17-20-37-30(26)22-25/h13-16,21-23H,1,4-12,17-20,33H2,2-3H3/b28-21-
InChIKeyJCMFFIUBHDQARI-HFTWOUSFSA-N
XLogP7.10
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 69129585
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
11-[4-[2-cyano-2-[3,4-di(propan-2-yloxy)phenyl]ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 123810925
4-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2-methylprop-2-enoate;6-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate;11-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate;8-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]octyl 2-methylprop-2-enoate;8-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 173104471
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
CID 89166661
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
CID 90277023
6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 67984410

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The IUPAC name of 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate (CID 89420091) is 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/C(N)=C/c2ccc3c(c2)OCC3)cc1OC.
What is the InChIKey of 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
The InChIKey is JCMFFIUBHDQARI-HFTWOUSFSA-N. The full InChI is InChI=1S/C32H43NO5/c1-24(2)32(34)38-19-12-10-8-6-4-5-7-9-11-18-36-29-16-15-27(23-31(29)35-3)28(33)21-25-13-14-26-17-20-37-30(26)22-25/h13-16,21-23H,1,4-12,17-20,33H2,2-3H3/b28-21-.
What are the key properties of 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate?
11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 521.70 g/mol, XLogP of 7.10, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 89420091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).