2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid

C16H11F5N2O8 — CID 171341700

IUPAC2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid
SMILESC#CCC(NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H11F5N2O8/c1-2-5-14(12(25)26,13(27)28)22-11(24)8-3-4-9(23(29)30)10(6-8)31-7-15(17,18)16(19,20)21/h1,3-4,6H,5,7H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyVGEAWHVCINSDQC-UHFFFAOYSA-N
MW454.26 g/mol
LogP1.83
Rot. Bonds9

About 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid

2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid (PubChem CID 171341700) has the molecular formula C16H11F5N2O8 and a molecular weight of 454.26 g/mol. Its IUPAC name is 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid.

Molecular Properties

Compound Name2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid
PubChem CID171341700
Molecular FormulaC16H11F5N2O8
Molecular Weight454.26 g/mol
Exact Mass454.04
IUPAC Name2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid
SMILESC#CCC(NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H11F5N2O8/c1-2-5-14(12(25)26,13(27)28)22-11(24)8-3-4-9(23(29)30)10(6-8)31-7-15(17,18)16(19,20)21/h1,3-4,6H,5,7H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyVGEAWHVCINSDQC-UHFFFAOYSA-N
XLogP1.83
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
CID 171341624
methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate
CID 171341611
methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
CID 171341626
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993
3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide
CID 82990355
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
1-nitro-2-prop-2-ynoxy-4-(trifluoromethyl)benzene
CID 167460006
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid
CID 45293053
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891

Frequently Asked Questions

What is the IUPAC name of 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid?
The IUPAC name of 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid (CID 171341700) is 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid.
What is the SMILES notation for 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid?
The canonical SMILES for 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid is C#CCC(NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid?
The InChIKey is VGEAWHVCINSDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O8/c1-2-5-14(12(25)26,13(27)28)22-11(24)8-3-4-9(23(29)30)10(6-8)31-7-15(17,18)16(19,20)21/h1,3-4,6H,5,7H2,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid?
2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid has a molecular weight of 454.26 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid is sourced from PubChem (CID 171341700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).