ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate

C20H17NO5 — CID 15880254

IUPACethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/c1c2ccccc2c(OC)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C20H17NO5/c1-3-26-20(22)18(21(23)24)12-17-13-8-4-6-10-15(13)19(25-2)16-11-7-5-9-14(16)17/h4-12H,3H2,1-2H3/b18-12-
InChIKeyVUGKXJIBKMIMET-PDGQHHTCSA-N
MW351.36 g/mol
LogP4.18
Rot. Bonds5

About ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate

ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate (PubChem CID 15880254) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate
PubChem CID15880254
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Nameethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/c1c2ccccc2c(OC)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C20H17NO5/c1-3-26-20(22)18(21(23)24)12-17-13-8-4-6-10-15(13)19(25-2)16-11-7-5-9-14(16)17/h4-12H,3H2,1-2H3/b18-12-
InChIKeyVUGKXJIBKMIMET-PDGQHHTCSA-N
XLogP4.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate (CID 15880254) is ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate is CCOC(=O)/C(=C/c1c2ccccc2c(OC)c2ccccc12)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate?
The InChIKey is VUGKXJIBKMIMET-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-26-20(22)18(21(23)24)12-17-13-8-4-6-10-15(13)19(25-2)16-11-7-5-9-14(16)17/h4-12H,3H2,1-2H3/b18-12-.
What are the key properties of ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate?
ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate has a molecular weight of 351.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate is sourced from PubChem (CID 15880254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).