ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate

C25H19NO5 — CID 4069119

IUPACethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C25H19NO5/c1-2-30-24(28)17-12-14-18(15-13-17)26-23(27)22-21(16-8-4-3-5-9-16)19-10-6-7-11-20(19)25(29)31-22/h3-15H,2H2,1H3,(H,26,27)
InChIKeyPBIITUWGTWHZAD-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.89
Rot. Bonds5

About ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate

ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate (PubChem CID 4069119) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate
PubChem CID4069119
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Nameethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C25H19NO5/c1-2-30-24(28)17-12-14-18(15-13-17)26-23(27)22-21(16-8-4-3-5-9-16)19-10-6-7-11-20(19)25(29)31-22/h3-15H,2H2,1H3,(H,26,27)
InChIKeyPBIITUWGTWHZAD-UHFFFAOYSA-N
XLogP4.89
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 12914
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CID 669121
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CID 2827422
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CID 689910
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CID 44354206
CID 44354206
CID 10499446
CID 10499446
CID 2867477
CID 2867477
CID 3110120
CID 3110120
CID 2371360
CID 2371360
CID 2386868
CID 2386868
CID 2391569
CID 2391569
CID 2449194
CID 2449194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate (CID 4069119) is ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate?
The InChIKey is PBIITUWGTWHZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-2-30-24(28)17-12-14-18(15-13-17)26-23(27)22-21(16-8-4-3-5-9-16)19-10-6-7-11-20(19)25(29)31-22/h3-15H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate?
ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate has a molecular weight of 413.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-oxo-4-phenylisochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 4069119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).