propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate

C29H31ClFN3O4 — CID 145292260

IUPACpropyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESC=CC(C)(O)c1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)OCCC)[C@H](C)C4)cc3n2)cc1F
InChIInChI=1S/C29H31ClFN3O4/c1-5-13-38-28(36)34-12-11-33(17-18(34)3)27(35)20-7-9-21-23(30)16-25(32-26(21)15-20)19-8-10-22(24(31)14-19)29(4,37)6-2/h6-10,14-16,18,37H,2,5,11-13,17H2,1,3-4H3/t18-,29?/m1/s1
InChIKeyJIYZQNQJSBZSCJ-QHSQBYJISA-N
MW540.04 g/mol
LogP5.78
Rot. Bonds6

About propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate

propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 145292260) has the molecular formula C29H31ClFN3O4 and a molecular weight of 540.04 g/mol. Its IUPAC name is propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID145292260
Molecular FormulaC29H31ClFN3O4
Molecular Weight540.04 g/mol
Exact Mass539.20
IUPAC Namepropyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESC=CC(C)(O)c1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)OCCC)[C@H](C)C4)cc3n2)cc1F
InChIInChI=1S/C29H31ClFN3O4/c1-5-13-38-28(36)34-12-11-33(17-18(34)3)27(35)20-7-9-21-23(30)16-25(32-26(21)15-20)19-8-10-22(24(31)14-19)29(4,37)6-2/h6-10,14-16,18,37H,2,5,11-13,17H2,1,3-4H3/t18-,29?/m1/s1
InChIKeyJIYZQNQJSBZSCJ-QHSQBYJISA-N
XLogP5.78
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate (CID 145292260) is propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate is C=CC(C)(O)c1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCN(C(=O)OCCC)[C@H](C)C4)cc3n2)cc1F.
What is the InChIKey of propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is JIYZQNQJSBZSCJ-QHSQBYJISA-N. The full InChI is InChI=1S/C29H31ClFN3O4/c1-5-13-38-28(36)34-12-11-33(17-18(34)3)27(35)20-7-9-21-23(30)16-25(32-26(21)15-20)19-8-10-22(24(31)14-19)29(4,37)6-2/h6-10,14-16,18,37H,2,5,11-13,17H2,1,3-4H3/t18-,29?/m1/s1.
What are the key properties of propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate?
propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 540.04 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R)-4-[4-chloro-2-[3-fluoro-4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145292260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).