N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide

C28H27NO5 — CID 20854050

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)cc1OCC
InChIInChI=1S/C28H27NO5/c1-3-32-23-15-14-19(18-24(23)33-4-2)16-17-29-27(30)26-25(20-10-6-5-7-11-20)21-12-8-9-13-22(21)28(31)34-26/h5-15,18H,3-4,16-17H2,1-2H3,(H,29,30)
InChIKeyHOKVMFXUZJDZSH-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.23
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide (PubChem CID 20854050) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide
PubChem CID20854050
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)cc1OCC
InChIInChI=1S/C28H27NO5/c1-3-32-23-15-14-19(18-24(23)33-4-2)16-17-29-27(30)26-25(20-10-6-5-7-11-20)21-12-8-9-13-22(21)28(31)34-26/h5-15,18H,3-4,16-17H2,1-2H3,(H,29,30)
InChIKeyHOKVMFXUZJDZSH-UHFFFAOYSA-N
XLogP5.23
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 126479967
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 119943708
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-phenylphenoxy)acetamide
CID 7919539
N-[2-(3,4-diethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54740507
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
N-[3-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111245923
3-[2-(3,4-diethoxyphenyl)ethyl]-1,1-diphenylurea
CID 1273904
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
N-[2-(3,4-diethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CID 26851304
N-(2,6-diethylphenyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 4069125
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)benzamide
CID 1312332

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide (CID 20854050) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide is CCOc1ccc(CCNC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide?
The InChIKey is HOKVMFXUZJDZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-32-23-15-14-19(18-24(23)33-4-2)16-17-29-27(30)26-25(20-10-6-5-7-11-20)21-12-8-9-13-22(21)28(31)34-26/h5-15,18H,3-4,16-17H2,1-2H3,(H,29,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide is sourced from PubChem (CID 20854050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).