2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate

C23H20N2O5 — CID 139451600

IUPAC2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2Oc2cc(OC)ccc21
InChIInChI=1S/C23H20N2O5/c1-14(2)23(27)29-11-10-25-22(26)18(13-24)21-16-6-4-5-7-19(16)30-20-12-15(28-3)8-9-17(20)21/h4-9,12H,1,10-11H2,2-3H3,(H,25,26)
InChIKeyJNQCYWIGYBEMDK-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.36
Rot. Bonds6

About 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 139451600) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID139451600
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2Oc2cc(OC)ccc21
InChIInChI=1S/C23H20N2O5/c1-14(2)23(27)29-11-10-25-22(26)18(13-24)21-16-6-4-5-7-19(16)30-20-12-15(28-3)8-9-17(20)21/h4-9,12H,1,10-11H2,2-3H3,(H,25,26)
InChIKeyJNQCYWIGYBEMDK-UHFFFAOYSA-N
XLogP3.36
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065588
2-[[2-(10H-anthracen-9-ylidene)-2-cyanoacetyl]amino]ethyl 2-methylprop-2-enoate
CID 158492828
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451594
2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate
CID 155655950
2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
CID 155655947
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid
CID 175345081
(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide
CID 155434714
N-[2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl]-2-methylprop-2-enamide
CID 139451574
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
ethyl (2E)-2-cyano-2-[2-(diethylamino)-7-methoxychromen-4-ylidene]acetate
CID 12748915
2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155434700

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate (CID 139451600) is 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2Oc2cc(OC)ccc21.
What is the InChIKey of 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is JNQCYWIGYBEMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-14(2)23(27)29-11-10-25-22(26)18(13-24)21-16-6-4-5-7-19(16)30-20-12-15(28-3)8-9-17(20)21/h4-9,12H,1,10-11H2,2-3H3,(H,25,26).
What are the key properties of 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 404.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139451600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).