(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C25H23NO5 — CID 40717999

IUPAC(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1
InChIInChI=1S/C25H23NO5/c1-29-20-8-10-21(11-9-20)30-14-13-26-24(27)18-7-12-22-19(15-18)16-23(31-25(22)28)17-5-3-2-4-6-17/h2-12,15,23H,13-14,16H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyUSFMKLYXKSMDLX-HSZRJFAPSA-N
MW417.46 g/mol
LogP3.96
Rot. Bonds7

About (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 40717999) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID40717999
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1
InChIInChI=1S/C25H23NO5/c1-29-20-8-10-21(11-9-20)30-14-13-26-24(27)18-7-12-22-19(15-18)16-23(31-25(22)28)17-5-3-2-4-6-17/h2-12,15,23H,13-14,16H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyUSFMKLYXKSMDLX-HSZRJFAPSA-N
XLogP3.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 102557258
1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 166187776
(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
CID 8012766
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
6-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 86216518
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027166
(3R)-N-benzyl-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860442
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 40717999) is (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is COc1ccc(OCCNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1.
What is the InChIKey of (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is USFMKLYXKSMDLX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23NO5/c1-29-20-8-10-21(11-9-20)30-14-13-26-24(27)18-7-12-22-19(15-18)16-23(31-25(22)28)17-5-3-2-4-6-17/h2-12,15,23H,13-14,16H2,1H3,(H,26,27)/t23-/m1/s1.
What are the key properties of (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 40717999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).