N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide

C27H19ClN4O6 — CID 23972392

IUPACN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O
InChIInChI=1S/C27H19ClN4O6/c1-2-13-30(26(34)17-9-12-19(28)21(14-17)32(36)37)22-15-24(33)31(27(22)35)18-10-7-16(8-11-18)25-29-20-5-3-4-6-23(20)38-25/h2-12,14,22H,1,13,15H2
InChIKeyXRJVMAUQDXNTBI-UHFFFAOYSA-N
MW530.92 g/mol
LogP5.02
Rot. Bonds7

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide (PubChem CID 23972392) has the molecular formula C27H19ClN4O6 and a molecular weight of 530.92 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
PubChem CID23972392
Molecular FormulaC27H19ClN4O6
Molecular Weight530.92 g/mol
Exact Mass530.10
IUPAC NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O
InChIInChI=1S/C27H19ClN4O6/c1-2-13-30(26(34)17-9-12-19(28)21(14-17)32(36)37)22-15-24(33)31(27(22)35)18-10-7-16(8-11-18)25-29-20-5-3-4-6-23(20)38-25/h2-12,14,22H,1,13,15H2
InChIKeyXRJVMAUQDXNTBI-UHFFFAOYSA-N
XLogP5.02
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.92
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-4-methyl-N-prop-2-enylbenzamide
CID 23832427
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-cyclopentyl-3-nitrobenzamide
CID 23916542
4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 23888386
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23803415
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclopropanecarboxamide
CID 23802052
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23888391
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,2-dimethoxyethyl)-3-methoxybenzamide
CID 23972466
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 23943140
4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 25043373
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 23971119
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]cyclohexanecarboxamide
CID 23830967

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide (CID 23972392) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide is C=CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O.
What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is XRJVMAUQDXNTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O6/c1-2-13-30(26(34)17-9-12-19(28)21(14-17)32(36)37)22-15-24(33)31(27(22)35)18-10-7-16(8-11-18)25-29-20-5-3-4-6-23(20)38-25/h2-12,14,22H,1,13,15H2.
What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide?
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 530.92 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]-4-chloro-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 23972392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).