(1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate

C26H22N2O6 — CID 171980317

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate
SMILESCOc1cccc(C(CC(=O)OCN2C(=O)c3ccccc3C2=O)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H22N2O6/c1-33-19-11-7-10-18(14-19)22(27-24(30)17-8-3-2-4-9-17)15-23(29)34-16-28-25(31)20-12-5-6-13-21(20)26(28)32/h2-14,22H,15-16H2,1H3,(H,27,30)
InChIKeyNCYZCRFJUQVXGL-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.35
Rot. Bonds8

About (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate

(1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate (PubChem CID 171980317) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate
PubChem CID171980317
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate
SMILESCOc1cccc(C(CC(=O)OCN2C(=O)c3ccccc3C2=O)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H22N2O6/c1-33-19-11-7-10-18(14-19)22(27-24(30)17-8-3-2-4-9-17)15-23(29)34-16-28-25(31)20-12-5-6-13-21(20)26(28)32/h2-14,22H,15-16H2,1H3,(H,27,30)
InChIKeyNCYZCRFJUQVXGL-UHFFFAOYSA-N
XLogP3.35
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
ethyl 3-(3-methoxyphenyl)-3-[(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 55879744
N-[2-chloro-1-(3-methoxyphenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 175143603
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994649
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
N-[2-amino-1-(3-methoxyphenyl)ethyl]-4-chlorobenzamide
CID 166366125
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
CID 4289742
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate (CID 171980317) is (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate is COc1cccc(C(CC(=O)OCN2C(=O)c3ccccc3C2=O)NC(=O)c2ccccc2)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate?
The InChIKey is NCYZCRFJUQVXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-33-19-11-7-10-18(14-19)22(27-24(30)17-8-3-2-4-9-17)15-23(29)34-16-28-25(31)20-12-5-6-13-21(20)26(28)32/h2-14,22H,15-16H2,1H3,(H,27,30).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate?
(1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate has a molecular weight of 458.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 171980317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).