11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate

C39H53NO10 — CID 89166661

IUPAC11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)C(=O)OCCCCCCCCCCCOc1ccc(/C=C(\N)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C39H53NO10/c1-7-36(41)49-27-39(3,28-50-37(42)8-2)38(43)48-23-17-15-13-11-9-10-12-14-16-22-47-33-20-18-29(25-34(33)45-5)24-31(40)30-19-21-32(44-4)35(26-30)46-6/h7-8,18-21,24-26H,1-2,9-17,22-23,27-28,40H2,3-6H3/b31-24-
InChIKeyVFXVKOGNIGKGCG-QLTSDVKISA-N
MW695.85 g/mol
LogP7.07
Rot. Bonds25

About 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate

11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate (PubChem CID 89166661) has the molecular formula C39H53NO10 and a molecular weight of 695.85 g/mol. Its IUPAC name is 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate.

Molecular Properties

Compound Name11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
PubChem CID89166661
Molecular FormulaC39H53NO10
Molecular Weight695.85 g/mol
Exact Mass695.37
IUPAC Name11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)C(=O)OCCCCCCCCCCCOc1ccc(/C=C(\N)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C39H53NO10/c1-7-36(41)49-27-39(3,28-50-37(42)8-2)38(43)48-23-17-15-13-11-9-10-12-14-16-22-47-33-20-18-29(25-34(33)45-5)24-31(40)30-19-21-32(44-4)35(26-30)46-6/h7-8,18-21,24-26H,1-2,9-17,22-23,27-28,40H2,3-6H3/b31-24-
InChIKeyVFXVKOGNIGKGCG-QLTSDVKISA-N
XLogP7.07
TPSA141.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

4-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2,2-dimethylbutanoate
CID 59839096
3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 141296791
11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 89420091
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[2-methoxy-4-[(E)-3-[4-[[(E)-3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
CID 58444525
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
(Z)-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethenamine
CID 89166660
11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane
CID 144535462
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 101221725

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate?
The IUPAC name of 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) is 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate.
What is the SMILES notation for 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate?
The canonical SMILES for 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate is C=CC(=O)OCC(C)(COC(=O)C=C)C(=O)OCCCCCCCCCCCOc1ccc(/C=C(\N)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate?
The InChIKey is VFXVKOGNIGKGCG-QLTSDVKISA-N. The full InChI is InChI=1S/C39H53NO10/c1-7-36(41)49-27-39(3,28-50-37(42)8-2)38(43)48-23-17-15-13-11-9-10-12-14-16-22-47-33-20-18-29(25-34(33)45-5)24-31(40)30-19-21-32(44-4)35(26-30)46-6/h7-8,18-21,24-26H,1-2,9-17,22-23,27-28,40H2,3-6H3/b31-24-.
What are the key properties of 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate?
11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate has a molecular weight of 695.85 g/mol, XLogP of 7.07, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(Z)-2-amino-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate is sourced from PubChem (CID 89166661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).