6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one

C20H16N2O5 — CID 118721368

IUPAC6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
SMILESCOc1ccc(C2=CC3=NOC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H16N2O5/c1-26-16-7-5-12(6-8-16)14-10-17(19-18(11-14)21-27-20(19)23)13-3-2-4-15(9-13)22(24)25/h2-9,11,17,19H,10H2,1H3
InChIKeyDVYJCNWIQCVAAV-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.70
Rot. Bonds4

About 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one

6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one (PubChem CID 118721368) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
PubChem CID118721368
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
SMILESCOc1ccc(C2=CC3=NOC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H16N2O5/c1-26-16-7-5-12(6-8-16)14-10-17(19-18(11-14)21-27-20(19)23)13-3-2-4-15(9-13)22(24)25/h2-9,11,17,19H,10H2,1H3
InChIKeyDVYJCNWIQCVAAV-UHFFFAOYSA-N
XLogP3.70
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethyl-3-methoxycarbonyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-5-carboxylic acid 4-methoxybenzyl ester
CID 46887809
(5R)-5-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)cyclohex-2-en-1-one
CID 44144090
5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888123
3-(4-methoxyphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
CID 2389148
(1Z)-2-(4-methoxyphenyl)-N'-{[(3-nitrophenyl)carbonyl]oxy}ethanimidamide
CID 5348213
N'-{[(4-methoxyphenyl)acetyl]oxy}-3-nitrobenzenecarboximidamide
CID 9634568
(1Z)-N'-{[(4-methoxyphenyl)acetyl]oxy}-2-(4-nitrophenyl)ethanimidamide
CID 5901861
4-(4-methoxybenzylidene)-3-(3-nitrophenyl)-5(4H)-isoxazolone
CID 882287
Ethyl 4-(4-methoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4345183
(4-Nitrophenyl) 5-methyl-3-phenylhex-5-enoate
CID 14826581
(4-nitrophenyl) (3R)-5-methyl-3-phenylhex-5-enoate
CID 14826582
(4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate
CID 14826583

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The IUPAC name of 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one (CID 118721368) is 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The canonical SMILES for 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one is COc1ccc(C2=CC3=NOC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The InChIKey is DVYJCNWIQCVAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-26-16-7-5-12(6-8-16)14-10-17(19-18(11-14)21-27-20(19)23)13-3-2-4-15(9-13)22(24)25/h2-9,11,17,19H,10H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one has a molecular weight of 364.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one is sourced from PubChem (CID 118721368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).