[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate

C23H16FNO6 — CID 2919177

IUPAC[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccccc2F)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H16FNO6/c1-30-18-11-12-19(21(26)13-8-15-4-2-3-5-20(15)24)22(14-18)31-23(27)16-6-9-17(10-7-16)25(28)29/h2-14H,1H3
InChIKeyAGNMOAWMPJNECB-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.86
Rot. Bonds7

About [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate

[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate (PubChem CID 2919177) has the molecular formula C23H16FNO6 and a molecular weight of 421.38 g/mol. Its IUPAC name is [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate
PubChem CID2919177
Molecular FormulaC23H16FNO6
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccccc2F)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H16FNO6/c1-30-18-11-12-19(21(26)13-8-15-4-2-3-5-20(15)24)22(14-18)31-23(27)16-6-9-17(10-7-16)25(28)29/h2-14H,1H3
InChIKeyAGNMOAWMPJNECB-UHFFFAOYSA-N
XLogP4.86
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate
CID 2919045
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate
CID 3730055
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 151360261
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate (CID 2919177) is [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate is COc1ccc(C(=O)C=Cc2ccccc2F)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is AGNMOAWMPJNECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO6/c1-30-18-11-12-19(21(26)13-8-15-4-2-3-5-20(15)24)22(14-18)31-23(27)16-6-9-17(10-7-16)25(28)29/h2-14H,1H3.
What are the key properties of [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate?
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 421.38 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 2919177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).