butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate

C19H19FN2O4 — CID 69202260

IUPACbutyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate
SMILESCCCCOC(=O)C=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1
InChIInChI=1S/C19H19FN2O4/c1-2-3-11-26-19(23)13-18(14-5-4-6-15(20)12-14)21-16-7-9-17(10-8-16)22(24)25/h4-10,12-13,21H,2-3,11H2,1H3
InChIKeyZVIJTNNWCIPQJQ-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.53
Rot. Bonds8

About butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate

butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate (PubChem CID 69202260) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate
PubChem CID69202260
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Namebutyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate
SMILESCCCCOC(=O)C=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1
InChIInChI=1S/C19H19FN2O4/c1-2-3-11-26-19(23)13-18(14-5-4-6-15(20)12-14)21-16-7-9-17(10-8-16)22(24)25/h4-10,12-13,21H,2-3,11H2,1H3
InChIKeyZVIJTNNWCIPQJQ-UHFFFAOYSA-N
XLogP4.53
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
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CID 2281129
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate
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dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
CID 68974473
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
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1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
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CID 57068137
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Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate?
The IUPAC name of butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate (CID 69202260) is butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate.
What is the SMILES notation for butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate?
The canonical SMILES for butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate is CCCCOC(=O)C=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1.
What is the InChIKey of butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate?
The InChIKey is ZVIJTNNWCIPQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-2-3-11-26-19(23)13-18(14-5-4-6-15(20)12-14)21-16-7-9-17(10-8-16)22(24)25/h4-10,12-13,21H,2-3,11H2,1H3.
What are the key properties of butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate?
butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate has a molecular weight of 358.37 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-fluorophenyl)-3-(4-nitroanilino)prop-2-enoate is sourced from PubChem (CID 69202260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).