[(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate

C19H17NO2 — CID 172940373

IUPAC[(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/N=C/c1c2c(cc3ccccc13)C=CCC2
InChIInChI=1S/C19H17NO2/c1-13(2)19(21)22-20-12-18-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)18/h3-5,7-9,11-12H,1,6,10H2,2H3/b20-12+
InChIKeyRFNDYRDRXQVFPA-UDWIEESQSA-N
MW291.35 g/mol
LogP4.25
Rot. Bonds3

About [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate

[(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate (PubChem CID 172940373) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate
PubChem CID172940373
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name[(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/N=C/c1c2c(cc3ccccc13)C=CCC2
InChIInChI=1S/C19H17NO2/c1-13(2)19(21)22-20-12-18-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)18/h3-5,7-9,11-12H,1,6,10H2,2H3/b20-12+
InChIKeyRFNDYRDRXQVFPA-UDWIEESQSA-N
XLogP4.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate?
The IUPAC name of [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate (CID 172940373) is [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate is C=C(C)C(=O)O/N=C/c1c2c(cc3ccccc13)C=CCC2.
What is the InChIKey of [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate?
The InChIKey is RFNDYRDRXQVFPA-UDWIEESQSA-N. The full InChI is InChI=1S/C19H17NO2/c1-13(2)19(21)22-20-12-18-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)18/h3-5,7-9,11-12H,1,6,10H2,2H3/b20-12+.
What are the key properties of [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate?
[(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2-dihydroanthracen-9-ylmethylideneamino] 2-methylprop-2-enoate is sourced from PubChem (CID 172940373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).