3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate

C19H16ClNO5 — CID 19736609

IUPAC3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
SMILESO=C1Nc2cc(Cl)ccc2C(=O)C1C(=O)OCCCc1ccc(O)cc1
InChIInChI=1S/C19H16ClNO5/c20-12-5-8-14-15(10-12)21-18(24)16(17(14)23)19(25)26-9-1-2-11-3-6-13(22)7-4-11/h3-8,10,16,22H,1-2,9H2,(H,21,24)
InChIKeyXMFMSRMCHFGDID-UHFFFAOYSA-N
MW373.79 g/mol
LogP2.97
Rot. Bonds5

About 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate

3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate (PubChem CID 19736609) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
PubChem CID19736609
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
SMILESO=C1Nc2cc(Cl)ccc2C(=O)C1C(=O)OCCCc1ccc(O)cc1
InChIInChI=1S/C19H16ClNO5/c20-12-5-8-14-15(10-12)21-18(24)16(17(14)23)19(25)26-9-1-2-11-3-6-13(22)7-4-11/h3-8,10,16,22H,1-2,9H2,(H,21,24)
InChIKeyXMFMSRMCHFGDID-UHFFFAOYSA-N
XLogP2.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The IUPAC name of 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate (CID 19736609) is 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The canonical SMILES for 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate is O=C1Nc2cc(Cl)ccc2C(=O)C1C(=O)OCCCc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The InChIKey is XMFMSRMCHFGDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c20-12-5-8-14-15(10-12)21-18(24)16(17(14)23)19(25)26-9-1-2-11-3-6-13(22)7-4-11/h3-8,10,16,22H,1-2,9H2,(H,21,24).
What are the key properties of 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate has a molecular weight of 373.79 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)propyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 19736609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).