4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid

C22H19F2N5O6 — CID 167013275

IUPAC4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid
SMILES[H]/N=N/N=C/C=C\C(=N/[H])C(=O)Nc1cc(OCCc2cc(C)c(C(=O)O)cc2F)c(F)cc1C(=O)O
InChIInChI=1S/C22H19F2N5O6/c1-11-7-12(15(23)8-13(11)21(31)32)4-6-35-19-10-18(14(22(33)34)9-16(19)24)28-20(30)17(25)3-2-5-27-29-26/h2-3,5,7-10,25-26H,4,6H2,1H3,(H,28,30)(H,31,32)(H,33,34)/b3-2-,25-17+,27-5+,29-26+
InChIKeyMAMVMBVJZIKYNZ-OLGHYCLXSA-N
MW487.42 g/mol
LogP3.82
Rot. Bonds11

About 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid

4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid (PubChem CID 167013275) has the molecular formula C22H19F2N5O6 and a molecular weight of 487.42 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid
PubChem CID167013275
Molecular FormulaC22H19F2N5O6
Molecular Weight487.42 g/mol
Exact Mass487.13
IUPAC Name4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid
SMILES[H]/N=N/N=C/C=C\C(=N/[H])C(=O)Nc1cc(OCCc2cc(C)c(C(=O)O)cc2F)c(F)cc1C(=O)O
InChIInChI=1S/C22H19F2N5O6/c1-11-7-12(15(23)8-13(11)21(31)32)4-6-35-19-10-18(14(22(33)34)9-16(19)24)28-20(30)17(25)3-2-5-27-29-26/h2-3,5,7-10,25-26H,4,6H2,1H3,(H,28,30)(H,31,32)(H,33,34)/b3-2-,25-17+,27-5+,29-26+
InChIKeyMAMVMBVJZIKYNZ-OLGHYCLXSA-N
XLogP3.82
TPSA185.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid (CID 167013275) is 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid is [H]/N=N/N=C/C=C\C(=N/[H])C(=O)Nc1cc(OCCc2cc(C)c(C(=O)O)cc2F)c(F)cc1C(=O)O.
What is the InChIKey of 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid?
The InChIKey is MAMVMBVJZIKYNZ-OLGHYCLXSA-N. The full InChI is InChI=1S/C22H19F2N5O6/c1-11-7-12(15(23)8-13(11)21(31)32)4-6-35-19-10-18(14(22(33)34)9-16(19)24)28-20(30)17(25)3-2-5-27-29-26/h2-3,5,7-10,25-26H,4,6H2,1H3,(H,28,30)(H,31,32)(H,33,34)/b3-2-,25-17+,27-5+,29-26+.
What are the key properties of 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid?
4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid has a molecular weight of 487.42 g/mol, XLogP of 3.82, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 167013275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).