ethyl 4-(dimethylamino)benzoate;xanthen-9-one

C24H23NO4 — CID 67481902

IUPACethyl 4-(dimethylamino)benzoate;xanthen-9-one
SMILESCCOC(=O)c1ccc(N(C)C)cc1.O=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C13H8O2.C11H15NO2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h1-8H;5-8H,4H2,1-3H3
InChIKeyMOBVYHZEVAJNQH-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.88
Rot. Bonds3

About ethyl 4-(dimethylamino)benzoate;xanthen-9-one

ethyl 4-(dimethylamino)benzoate;xanthen-9-one (PubChem CID 67481902) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)benzoate;xanthen-9-one.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)benzoate;xanthen-9-one
PubChem CID67481902
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Nameethyl 4-(dimethylamino)benzoate;xanthen-9-one
SMILESCCOC(=O)c1ccc(N(C)C)cc1.O=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C13H8O2.C11H15NO2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h1-8H;5-8H,4H2,1-3H3
InChIKeyMOBVYHZEVAJNQH-UHFFFAOYSA-N
XLogP4.88
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 19588037
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propane;xanthen-9-one
CID 90876458
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
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2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate
CID 154715605
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
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CID 162414351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)benzoate;xanthen-9-one?
The IUPAC name of ethyl 4-(dimethylamino)benzoate;xanthen-9-one (CID 67481902) is ethyl 4-(dimethylamino)benzoate;xanthen-9-one.
What is the SMILES notation for ethyl 4-(dimethylamino)benzoate;xanthen-9-one?
The canonical SMILES for ethyl 4-(dimethylamino)benzoate;xanthen-9-one is CCOC(=O)c1ccc(N(C)C)cc1.O=c1c2ccccc2oc2ccccc12.
What is the InChIKey of ethyl 4-(dimethylamino)benzoate;xanthen-9-one?
The InChIKey is MOBVYHZEVAJNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2.C11H15NO2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h1-8H;5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-(dimethylamino)benzoate;xanthen-9-one?
ethyl 4-(dimethylamino)benzoate;xanthen-9-one has a molecular weight of 389.45 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)benzoate;xanthen-9-one is sourced from PubChem (CID 67481902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).