N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide

C23H25NO5 — CID 126479967

IUPACN-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide
SMILESCCOC(CCNC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)OCC
InChIInChI=1S/C23H25NO5/c1-3-27-19(28-4-2)14-15-24-22(25)21-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23(26)29-21/h5-13,19H,3-4,14-15H2,1-2H3,(H,24,25)
InChIKeyGUTQCKUXKKDRAQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.98
Rot. Bonds9

About N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide

N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide (PubChem CID 126479967) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide
PubChem CID126479967
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC NameN-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide
SMILESCCOC(CCNC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)OCC
InChIInChI=1S/C23H25NO5/c1-3-27-19(28-4-2)14-15-24-22(25)21-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23(26)29-21/h5-13,19H,3-4,14-15H2,1-2H3,(H,24,25)
InChIKeyGUTQCKUXKKDRAQ-UHFFFAOYSA-N
XLogP3.98
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-1-oxo-4-phenylisochromene-3-carboxamide
CID 20854050
N-(2,6-diethylphenyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 4069125
1-oxo-4-phenyl-N-(1-phenylbutan-2-yl)isochromene-3-carboxamide
CID 4073647
N-[3-(diethylamino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 4531459
N-(furan-2-ylmethyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 4660207
N-benzyl-N-methyl-1-oxo-4-phenylisochromene-3-carboxamide
CID 12005263
N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
CID 4062779
N-(2-chloro-4-methylphenyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 20854042
4-(5-ethoxycarbonylthiophen-2-yl)-1-oxoisochromene-3-carboxylic acid
CID 82073260
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 20759870
1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide
CID 20866211

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The IUPAC name of N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide (CID 126479967) is N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide.
What is the SMILES notation for N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The canonical SMILES for N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide is CCOC(CCNC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)OCC.
What is the InChIKey of N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide?
The InChIKey is GUTQCKUXKKDRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-27-19(28-4-2)14-15-24-22(25)21-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23(26)29-21/h5-13,19H,3-4,14-15H2,1-2H3,(H,24,25).
What are the key properties of N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide?
N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diethoxypropyl)-1-oxo-4-phenylisochromene-3-carboxamide is sourced from PubChem (CID 126479967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).