2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione

C34H32N4O3 — CID 164846275

IUPAC2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione
SMILES[C-]#[N+]C1(c2ccc(N(CCCCN3C(=O)c4ccccc4C3=O)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1
InChIInChI=1S/C34H32N4O3/c1-22-11-12-25(31-23(2)36-41-24(31)3)21-30(22)37(27-15-13-26(14-16-27)34(35-4)17-18-34)19-7-8-20-38-32(39)28-9-5-6-10-29(28)33(38)40/h5-6,9-16,21H,7-8,17-20H2,1-3H3
InChIKeyDDMCHBRKPZTXIG-UHFFFAOYSA-N
MW544.66 g/mol
LogP7.39
Rot. Bonds9

About 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione

2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione (PubChem CID 164846275) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione
PubChem CID164846275
Molecular FormulaC34H32N4O3
Molecular Weight544.66 g/mol
Exact Mass544.25
IUPAC Name2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione
SMILES[C-]#[N+]C1(c2ccc(N(CCCCN3C(=O)c4ccccc4C3=O)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1
InChIInChI=1S/C34H32N4O3/c1-22-11-12-25(31-23(2)36-41-24(31)3)21-30(22)37(27-15-13-26(14-16-27)34(35-4)17-18-34)19-7-8-20-38-32(39)28-9-5-6-10-29(28)33(38)40/h5-6,9-16,21H,7-8,17-20H2,1-3H3
InChIKeyDDMCHBRKPZTXIG-UHFFFAOYSA-N
XLogP7.39
TPSA71.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione (CID 164846275) is 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione is [C-]#[N+]C1(c2ccc(N(CCCCN3C(=O)c4ccccc4C3=O)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.
What is the InChIKey of 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione?
The InChIKey is DDMCHBRKPZTXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-22-11-12-25(31-23(2)36-41-24(31)3)21-30(22)37(27-15-13-26(14-16-27)34(35-4)17-18-34)19-7-8-20-38-32(39)28-9-5-6-10-29(28)33(38)40/h5-6,9-16,21H,7-8,17-20H2,1-3H3.
What are the key properties of 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione?
2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione has a molecular weight of 544.66 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 164846275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).