2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid

C17H16N2O4 — CID 6013639

IUPAC2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid
SMILESC/C(=N/NC(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H16N2O4/c1-12(18-19-17(22)14-5-3-2-4-6-14)13-7-9-15(10-8-13)23-11-16(20)21/h2-10H,11H2,1H3,(H,19,22)(H,20,21)/b18-12-
InChIKeyRIPCSENWYMPSMI-PDGQHHTCSA-N
MW312.33 g/mol
LogP2.30
Rot. Bonds6

About 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid

2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid (PubChem CID 6013639) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid
PubChem CID6013639
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid
SMILESC/C(=N/NC(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H16N2O4/c1-12(18-19-17(22)14-5-3-2-4-6-14)13-7-9-15(10-8-13)23-11-16(20)21/h2-10H,11H2,1H3,(H,19,22)(H,20,21)/b18-12-
InChIKeyRIPCSENWYMPSMI-PDGQHHTCSA-N
XLogP2.30
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid (CID 6013639) is 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid is C/C(=N/NC(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid?
The InChIKey is RIPCSENWYMPSMI-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-12(18-19-17(22)14-5-3-2-4-6-14)13-7-9-15(10-8-13)23-11-16(20)21/h2-10H,11H2,1H3,(H,19,22)(H,20,21)/b18-12-.
What are the key properties of 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid?
2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid has a molecular weight of 312.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 6013639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).