(fluoren-9-ylideneamino) 4-methylbenzoate

C21H15NO2 — CID 2189578

IUPAC(fluoren-9-ylideneamino) 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C21H15NO2/c1-14-10-12-15(13-11-14)21(23)24-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-13H,1H3
InChIKeyFPEBCQHOCFHXBX-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.58
Rot. Bonds2

About (fluoren-9-ylideneamino) 4-methylbenzoate

(fluoren-9-ylideneamino) 4-methylbenzoate (PubChem CID 2189578) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (fluoren-9-ylideneamino) 4-methylbenzoate.

Molecular Properties

Compound Name(fluoren-9-ylideneamino) 4-methylbenzoate
PubChem CID2189578
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name(fluoren-9-ylideneamino) 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C21H15NO2/c1-14-10-12-15(13-11-14)21(23)24-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-13H,1H3
InChIKeyFPEBCQHOCFHXBX-UHFFFAOYSA-N
XLogP4.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (fluoren-9-ylideneamino) 4-methylbenzoate?
The IUPAC name of (fluoren-9-ylideneamino) 4-methylbenzoate (CID 2189578) is (fluoren-9-ylideneamino) 4-methylbenzoate.
What is the SMILES notation for (fluoren-9-ylideneamino) 4-methylbenzoate?
The canonical SMILES for (fluoren-9-ylideneamino) 4-methylbenzoate is Cc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of (fluoren-9-ylideneamino) 4-methylbenzoate?
The InChIKey is FPEBCQHOCFHXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-14-10-12-15(13-11-14)21(23)24-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-13H,1H3.
What are the key properties of (fluoren-9-ylideneamino) 4-methylbenzoate?
(fluoren-9-ylideneamino) 4-methylbenzoate has a molecular weight of 313.36 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (fluoren-9-ylideneamino) 4-methylbenzoate is sourced from PubChem (CID 2189578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).