(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate

C19H17FN2O7 — CID 39968781

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCOc1ccc(COC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1F
InChIInChI=1S/C19H17FN2O7/c1-27-16-7-4-12(9-14(16)20)11-28-18(23)3-2-8-21-15-6-5-13(22(25)26)10-17(15)29-19(21)24/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyLHVXCCLZEGLNJI-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.17
Rot. Bonds8

About (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate

(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 39968781) has the molecular formula C19H17FN2O7 and a molecular weight of 404.35 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID39968781
Molecular FormulaC19H17FN2O7
Molecular Weight404.35 g/mol
Exact Mass404.10
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCOc1ccc(COC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1F
InChIInChI=1S/C19H17FN2O7/c1-27-16-7-4-12(9-14(16)20)11-28-18(23)3-2-8-21-15-6-5-13(22(25)26)10-17(15)29-19(21)24/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyLHVXCCLZEGLNJI-UHFFFAOYSA-N
XLogP3.17
TPSA113.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403446
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55476281
[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403500
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 46609577
N-[(2,3-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55582817
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 31871617
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55459245
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 39968781) is (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate is COc1ccc(COC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is LHVXCCLZEGLNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O7/c1-27-16-7-4-12(9-14(16)20)11-28-18(23)3-2-8-21-15-6-5-13(22(25)26)10-17(15)29-19(21)24/h4-7,9-10H,2-3,8,11H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 404.35 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 39968781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).