(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C18H17Cl2N2O3+ — CID 7279556

IUPAC(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H16Cl2N2O3/c1-25-13-5-3-12(4-6-13)22-17(23)9-16(18(22)24)21-10-11-2-7-14(19)15(20)8-11/h2-8,16,21H,9-10H2,1H3/p+1/t16-/m0/s1
InChIKeyNOUPGNCARZBGRF-INIZCTEOSA-O
MW380.25 g/mol
LogP2.40
Rot. Bonds5

About (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7279556) has the molecular formula C18H17Cl2N2O3+ and a molecular weight of 380.25 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7279556
Molecular FormulaC18H17Cl2N2O3+
Molecular Weight380.25 g/mol
Exact Mass379.06
IUPAC Name(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H16Cl2N2O3/c1-25-13-5-3-12(4-6-13)22-17(23)9-16(18(22)24)21-10-11-2-7-14(19)15(20)8-11/h2-8,16,21H,9-10H2,1H3/p+1/t16-/m0/s1
InChIKeyNOUPGNCARZBGRF-INIZCTEOSA-O
XLogP2.40
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]azanium
CID 7320954
[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7317627
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4168854
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968722
(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7448625
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
(3-chlorophenyl)methyl-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4746469
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6923610
(2,4-dichlorophenyl)methyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279544
[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 7453507
2-(1-adamantyloxy)ethyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7122566

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7279556) is (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is COc1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccc(Cl)c(Cl)c3)C2=O)cc1.
What is the InChIKey of (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is NOUPGNCARZBGRF-INIZCTEOSA-O. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-25-13-5-3-12(4-6-13)22-17(23)9-16(18(22)24)21-10-11-2-7-14(19)15(20)8-11/h2-8,16,21H,9-10H2,1H3/p+1/t16-/m0/s1.
What are the key properties of (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 380.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7279556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).