1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid

C32H31NO7 — CID 118729614

IUPAC1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid
SMILESO=C(O)CCCn1cc(C(=O)O)c(=O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C32H31NO7/c34-29(35)12-7-19-33-22-27(32(37)38)31(36)30-24(8-6-11-28(30)33)16-13-23-14-17-26(18-15-23)40-21-5-4-20-39-25-9-2-1-3-10-25/h1-3,6,8-11,13-18,22H,4-5,7,12,19-21H2,(H,34,35)(H,37,38)/b16-13+
InChIKeyFKMWHFNAFDBNRL-DTQAZKPQSA-N
MW541.60 g/mol
LogP5.97
Rot. Bonds14

About 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid

1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid (PubChem CID 118729614) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid
PubChem CID118729614
Molecular FormulaC32H31NO7
Molecular Weight541.60 g/mol
Exact Mass541.21
IUPAC Name1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid
SMILESO=C(O)CCCn1cc(C(=O)O)c(=O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C32H31NO7/c34-29(35)12-7-19-33-22-27(32(37)38)31(36)30-24(8-6-11-28(30)33)16-13-23-14-17-26(18-15-23)40-21-5-4-20-39-25-9-2-1-3-10-25/h1-3,6,8-11,13-18,22H,4-5,7,12,19-21H2,(H,34,35)(H,37,38)/b16-13+
InChIKeyFKMWHFNAFDBNRL-DTQAZKPQSA-N
XLogP5.97
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid?
The IUPAC name of 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid (CID 118729614) is 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid is O=C(O)CCCn1cc(C(=O)O)c(=O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21.
What is the InChIKey of 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid?
The InChIKey is FKMWHFNAFDBNRL-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H31NO7/c34-29(35)12-7-19-33-22-27(32(37)38)31(36)30-24(8-6-11-28(30)33)16-13-23-14-17-26(18-15-23)40-21-5-4-20-39-25-9-2-1-3-10-25/h1-3,6,8-11,13-18,22H,4-5,7,12,19-21H2,(H,34,35)(H,37,38)/b16-13+.
What are the key properties of 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid?
1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid has a molecular weight of 541.60 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 118729614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).