4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide

C27H28ClFN2O5 — CID 58272378

IUPAC4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide
SMILESCOCCOc1cc2nccc(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)c2cc1C(=O)NCCF
InChIInChI=1S/C27H28ClFN2O5/c1-34-10-11-35-26-16-24-21(15-22(26)27(33)31-9-7-29)25(6-8-30-24)36-20-5-4-18(23(28)14-20)13-19(32)12-17-2-3-17/h4-6,8,14-17H,2-3,7,9-13H2,1H3,(H,31,33)
InChIKeyJIVVKTHQDIECNJ-UHFFFAOYSA-N
MW514.98 g/mol
LogP5.32
Rot. Bonds13

About 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide (PubChem CID 58272378) has the molecular formula C27H28ClFN2O5 and a molecular weight of 514.98 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide
PubChem CID58272378
Molecular FormulaC27H28ClFN2O5
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC Name4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide
SMILESCOCCOc1cc2nccc(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)c2cc1C(=O)NCCF
InChIInChI=1S/C27H28ClFN2O5/c1-34-10-11-35-26-16-24-21(15-22(26)27(33)31-9-7-29)25(6-8-30-24)36-20-5-4-18(23(28)14-20)13-19(32)12-17-2-3-17/h4-6,8,14-17H,2-3,7,9-13H2,1H3,(H,31,33)
InChIKeyJIVVKTHQDIECNJ-UHFFFAOYSA-N
XLogP5.32
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 134334010
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CID 52948268

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide (CID 58272378) is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide is COCCOc1cc2nccc(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)c2cc1C(=O)NCCF.
What is the InChIKey of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide?
The InChIKey is JIVVKTHQDIECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O5/c1-34-10-11-35-26-16-24-21(15-22(26)27(33)31-9-7-29)25(6-8-30-24)36-20-5-4-18(23(28)14-20)13-19(32)12-17-2-3-17/h4-6,8,14-17H,2-3,7,9-13H2,1H3,(H,31,33).
What are the key properties of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide?
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide has a molecular weight of 514.98 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 58272378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).