(Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid

C19H25FN2O5 — CID 135153794

IUPAC(Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1cc(F)c(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25FN2O5/c1-12(2)11-21(15-4-6-27-7-5-15)19-16(20)9-14(10-17(19)22(25)26)13(3)8-18(23)24/h8-10,12,15H,4-7,11H2,1-3H3,(H,23,24)/b13-8-
InChIKeyJKNIBMJHJZHBJP-JYRVWZFOSA-N
MW380.42 g/mol
LogP3.86
Rot. Bonds7

About (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid

(Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid (PubChem CID 135153794) has the molecular formula C19H25FN2O5 and a molecular weight of 380.42 g/mol. Its IUPAC name is (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid
PubChem CID135153794
Molecular FormulaC19H25FN2O5
Molecular Weight380.42 g/mol
Exact Mass380.17
IUPAC Name(Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1cc(F)c(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25FN2O5/c1-12(2)11-21(15-4-6-27-7-5-15)19-16(20)9-14(10-17(19)22(25)26)13(3)8-18(23)24/h8-10,12,15H,4-7,11H2,1-3H3,(H,23,24)/b13-8-
InChIKeyJKNIBMJHJZHBJP-JYRVWZFOSA-N
XLogP3.86
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177284
ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177057
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
CID 135151898
N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline
CID 140744477
methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate
CID 137373308
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid
CID 78944310
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81448193
N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
CID 145280080
[4-[cyclopropyl(2-methylpropyl)amino]-3,5-difluorophenyl]methanol
CID 63076878
6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403907

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid?
The IUPAC name of (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid (CID 135153794) is (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid is C/C(=C/C(=O)O)c1cc(F)c(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid?
The InChIKey is JKNIBMJHJZHBJP-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H25FN2O5/c1-12(2)11-21(15-4-6-27-7-5-15)19-16(20)9-14(10-17(19)22(25)26)13(3)8-18(23)24/h8-10,12,15H,4-7,11H2,1-3H3,(H,23,24)/b13-8-.
What are the key properties of (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid?
(Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid has a molecular weight of 380.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid is sourced from PubChem (CID 135153794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).