N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C25H22N2O6 — CID 43024704

IUPACN-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1cc(NC(=O)C2Cc3ccccc3C(=O)O2)c(OC)cc1NC(=O)c1ccccc1
InChIInChI=1S/C25H22N2O6/c1-31-20-14-19(21(32-2)13-18(20)26-23(28)15-8-4-3-5-9-15)27-24(29)22-12-16-10-6-7-11-17(16)25(30)33-22/h3-11,13-14,22H,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyRGLCVXDCMXQNBU-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.68
Rot. Bonds6

About N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 43024704) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID43024704
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC NameN-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1cc(NC(=O)C2Cc3ccccc3C(=O)O2)c(OC)cc1NC(=O)c1ccccc1
InChIInChI=1S/C25H22N2O6/c1-31-20-14-19(21(32-2)13-18(20)26-23(28)15-8-4-3-5-9-15)27-24(29)22-12-16-10-6-7-11-17(16)25(30)33-22/h3-11,13-14,22H,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyRGLCVXDCMXQNBU-UHFFFAOYSA-N
XLogP3.68
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 41093830
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
N-[4-(fluoroamino)-2,5-dimethoxyphenyl]benzamide
CID 142075014
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083841
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400

Frequently Asked Questions

What is the IUPAC name of N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 43024704) is N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is COc1cc(NC(=O)C2Cc3ccccc3C(=O)O2)c(OC)cc1NC(=O)c1ccccc1.
What is the InChIKey of N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is RGLCVXDCMXQNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-31-20-14-19(21(32-2)13-18(20)26-23(28)15-8-4-3-5-9-15)27-24(29)22-12-16-10-6-7-11-17(16)25(30)33-22/h3-11,13-14,22H,12H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 43024704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).