3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide

C27H18ClN3O4 — CID 23908930

IUPAC3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide
SMILESNc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(Cl)cc4)cc2)C3=O)c1
InChIInChI=1S/C27H18ClN3O4/c28-17-4-9-21(10-5-17)35-22-11-7-20(8-12-22)31-26(33)23-13-6-19(15-24(23)27(31)34)30-25(32)16-2-1-3-18(29)14-16/h1-15H,29H2,(H,30,32)
InChIKeyPFBWOOMOHLFLTN-UHFFFAOYSA-N
MW483.91 g/mol
LogP5.77
Rot. Bonds5

About 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide

3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide (PubChem CID 23908930) has the molecular formula C27H18ClN3O4 and a molecular weight of 483.91 g/mol. Its IUPAC name is 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide
PubChem CID23908930
Molecular FormulaC27H18ClN3O4
Molecular Weight483.91 g/mol
Exact Mass483.10
IUPAC Name3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide
SMILESNc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(Cl)cc4)cc2)C3=O)c1
InChIInChI=1S/C27H18ClN3O4/c28-17-4-9-21(10-5-17)35-22-11-7-20(8-12-22)31-26(33)23-13-6-19(15-24(23)27(31)34)30-25(32)16-2-1-3-18(29)14-16/h1-15H,29H2,(H,30,32)
InChIKeyPFBWOOMOHLFLTN-UHFFFAOYSA-N
XLogP5.77
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3938030
N-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 15991864
methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 23850036
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenoxybenzamide
CID 4194063
5-(3-aminophenoxy)-2-(3-chlorophenyl)isoindole-1,3-dione
CID 2230936
N-(3,4-dichlorophenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1350530
N-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17358826
N-(3-iodophenyl)-2-[4-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3092324
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 22777543

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide?
The IUPAC name of 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide (CID 23908930) is 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide.
What is the SMILES notation for 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide?
The canonical SMILES for 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide is Nc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(Cl)cc4)cc2)C3=O)c1.
What is the InChIKey of 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide?
The InChIKey is PFBWOOMOHLFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O4/c28-17-4-9-21(10-5-17)35-22-11-7-20(8-12-22)31-26(33)23-13-6-19(15-24(23)27(31)34)30-25(32)16-2-1-3-18(29)14-16/h1-15H,29H2,(H,30,32).
What are the key properties of 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide?
3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide has a molecular weight of 483.91 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide is sourced from PubChem (CID 23908930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).