2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid

C21H18N2O7 — CID 90258751

IUPAC2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid
SMILESC=CCOc1cc(Oc2ccccc2)cc2c(O)c(C(=O)NCC(=O)O)c(=O)[nH]c12
InChIInChI=1S/C21H18N2O7/c1-2-8-29-15-10-13(30-12-6-4-3-5-7-12)9-14-18(15)23-21(28)17(19(14)26)20(27)22-11-16(24)25/h2-7,9-10H,1,8,11H2,(H,22,27)(H,24,25)(H2,23,26,28)
InChIKeyHXPOQWMUTKXNTP-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.41
Rot. Bonds8

About 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid

2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid (PubChem CID 90258751) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid
PubChem CID90258751
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid
SMILESC=CCOc1cc(Oc2ccccc2)cc2c(O)c(C(=O)NCC(=O)O)c(=O)[nH]c12
InChIInChI=1S/C21H18N2O7/c1-2-8-29-15-10-13(30-12-6-4-3-5-7-12)9-14-18(15)23-21(28)17(19(14)26)20(27)22-11-16(24)25/h2-7,9-10H,1,8,11H2,(H,22,27)(H,24,25)(H2,23,26,28)
InChIKeyHXPOQWMUTKXNTP-UHFFFAOYSA-N
XLogP2.41
TPSA137.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid (CID 90258751) is 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid is C=CCOc1cc(Oc2ccccc2)cc2c(O)c(C(=O)NCC(=O)O)c(=O)[nH]c12.
What is the InChIKey of 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid?
The InChIKey is HXPOQWMUTKXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-2-8-29-15-10-13(30-12-6-4-3-5-7-12)9-14-18(15)23-21(28)17(19(14)26)20(27)22-11-16(24)25/h2-7,9-10H,1,8,11H2,(H,22,27)(H,24,25)(H2,23,26,28).
What are the key properties of 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid?
2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid has a molecular weight of 410.38 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-oxo-6-phenoxy-8-prop-2-enoxy-1H-quinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 90258751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).