N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide

C29H27N3O7 — CID 23972466

IUPACN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1
InChIInChI=1S/C29H27N3O7/c1-36-21-8-6-7-19(15-21)28(34)31(17-26(37-2)38-3)23-16-25(33)32(29(23)35)20-13-11-18(12-14-20)27-30-22-9-4-5-10-24(22)39-27/h4-15,23,26H,16-17H2,1-3H3
InChIKeyKYMPZDUWQUSXJQ-UHFFFAOYSA-N
MW529.55 g/mol
LogP3.90
Rot. Bonds9

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide (PubChem CID 23972466) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide
PubChem CID23972466
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1
InChIInChI=1S/C29H27N3O7/c1-36-21-8-6-7-19(15-21)28(34)31(17-26(37-2)38-3)23-16-25(33)32(29(23)35)20-13-11-18(12-14-20)27-30-22-9-4-5-10-24(22)39-27/h4-15,23,26H,16-17H2,1-3H3
InChIKeyKYMPZDUWQUSXJQ-UHFFFAOYSA-N
XLogP3.90
TPSA111.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(2-chlorophenyl)methyl]-3-methylbenzamide
CID 23745376
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide
CID 23774560
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-prop-2-enylbenzamide
CID 23832427
N-(2,2-dimethoxyethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzamide
CID 23803485
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 23803496
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide
CID 23888524
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide
CID 23998836
N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide
CID 23832321
N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23860670
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 23943140
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23860685
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide
CID 23916542

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide (CID 23972466) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide.
What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide is COc1cccc(C(=O)N(CC(OC)OC)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)c1.
What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide?
The InChIKey is KYMPZDUWQUSXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-36-21-8-6-7-19(15-21)28(34)31(17-26(37-2)38-3)23-16-25(33)32(29(23)35)20-13-11-18(12-14-20)27-30-22-9-4-5-10-24(22)39-27/h4-15,23,26H,16-17H2,1-3H3.
What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide?
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide has a molecular weight of 529.55 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide is sourced from PubChem (CID 23972466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).