3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid

C17H16Cl2N2O4 — CID 9394998

IUPAC3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
SMILESC/C(=N/NC(=O)c1cc(Cl)ccc1Cl)c1cc(CCC(=O)O)oc1C
InChIInChI=1S/C17H16Cl2N2O4/c1-9(13-8-12(25-10(13)2)4-6-16(22)23)20-21-17(24)14-7-11(18)3-5-15(14)19/h3,5,7-8H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b20-9-
InChIKeyYTRFDYBLFUJYDP-UKWGHVSLSA-N
MW383.23 g/mol
LogP4.07
Rot. Bonds6

About 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid

3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (PubChem CID 9394998) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
PubChem CID9394998
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
SMILESC/C(=N/NC(=O)c1cc(Cl)ccc1Cl)c1cc(CCC(=O)O)oc1C
InChIInChI=1S/C17H16Cl2N2O4/c1-9(13-8-12(25-10(13)2)4-6-16(22)23)20-21-17(24)14-7-11(18)3-5-15(14)19/h3,5,7-8H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b20-9-
InChIKeyYTRFDYBLFUJYDP-UKWGHVSLSA-N
XLogP4.07
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.07
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 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (CID 9394998) is 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is C/C(=N/NC(=O)c1cc(Cl)ccc1Cl)c1cc(CCC(=O)O)oc1C.
What is the InChIKey of 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The InChIKey is YTRFDYBLFUJYDP-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-9(13-8-12(25-10(13)2)4-6-16(22)23)20-21-17(24)14-7-11(18)3-5-15(14)19/h3,5,7-8H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b20-9-.
What are the key properties of 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid has a molecular weight of 383.23 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is sourced from PubChem (CID 9394998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).