N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide

C29H22N2O4 — CID 4644831

IUPACN-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide
SMILESCc1cccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C29H22N2O4/c1-20-8-7-9-21(18-20)27(32)30(19-31-28(33)25-12-5-6-13-26(25)29(31)34)22-14-16-24(17-15-22)35-23-10-3-2-4-11-23/h2-18H,19H2,1H3
InChIKeyMHRQKLWWWWBBCK-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.69
Rot. Bonds6

About N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide

N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide (PubChem CID 4644831) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide
PubChem CID4644831
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC NameN-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide
SMILESCc1cccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C29H22N2O4/c1-20-8-7-9-21(18-20)27(32)30(19-31-28(33)25-12-5-6-13-26(25)29(31)34)22-14-16-24(17-15-22)35-23-10-3-2-4-11-23/h2-18H,19H2,1H3
InChIKeyMHRQKLWWWWBBCK-UHFFFAOYSA-N
XLogP5.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide
CID 1159356
4-chloro-N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methylphenyl)benzamide
CID 4223086
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-phenoxyphenyl)acetamide
CID 1070738
2-(N-(3-methylbenzoyl)anilino)acetic acid
CID 28765017
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methylphenyl)thiophene-2-carboxamide
CID 4219346
3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
CID 4017285
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide
CID 5126405
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 4013315
2-bromo-N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 2326703
N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 1048581
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-methoxybenzamide
CID 2582016
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide?
The IUPAC name of N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide (CID 4644831) is N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide?
The canonical SMILES for N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide is Cc1cccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide?
The InChIKey is MHRQKLWWWWBBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c1-20-8-7-9-21(18-20)27(32)30(19-31-28(33)25-12-5-6-13-26(25)29(31)34)22-14-16-24(17-15-22)35-23-10-3-2-4-11-23/h2-18H,19H2,1H3.
What are the key properties of N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide?
N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide has a molecular weight of 462.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dioxoisoindol-2-yl)methyl]-3-methyl-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 4644831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).