tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate

C29H34ClFN4O5 — CID 174583594

IUPACtert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate
SMILESCCOc1cc2ncc(CCOC=O)c(Nc3ccc(F)c(Cl)c3)c2cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H34ClFN4O5/c1-5-39-26-16-24-21(15-25(26)34-9-11-35(12-10-34)28(37)40-29(2,3)4)27(19(17-32-24)8-13-38-18-36)33-20-6-7-23(31)22(30)14-20/h6-7,14-18H,5,8-13H2,1-4H3,(H,32,33)
InChIKeyIHIVVYQFRJSJCF-UHFFFAOYSA-N
MW573.07 g/mol
LogP5.94
Rot. Bonds9

About tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate (PubChem CID 174583594) has the molecular formula C29H34ClFN4O5 and a molecular weight of 573.07 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate
PubChem CID174583594
Molecular FormulaC29H34ClFN4O5
Molecular Weight573.07 g/mol
Exact Mass572.22
IUPAC Nametert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate
SMILESCCOc1cc2ncc(CCOC=O)c(Nc3ccc(F)c(Cl)c3)c2cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H34ClFN4O5/c1-5-39-26-16-24-21(15-25(26)34-9-11-35(12-10-34)28(37)40-29(2,3)4)27(19(17-32-24)8-13-38-18-36)33-20-6-7-23(31)22(30)14-20/h6-7,14-18H,5,8-13H2,1-4H3,(H,32,33)
InChIKeyIHIVVYQFRJSJCF-UHFFFAOYSA-N
XLogP5.94
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate (CID 174583594) is tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate is CCOc1cc2ncc(CCOC=O)c(Nc3ccc(F)c(Cl)c3)c2cc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate?
The InChIKey is IHIVVYQFRJSJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O5/c1-5-39-26-16-24-21(15-25(26)34-9-11-35(12-10-34)28(37)40-29(2,3)4)27(19(17-32-24)8-13-38-18-36)33-20-6-7-23(31)22(30)14-20/h6-7,14-18H,5,8-13H2,1-4H3,(H,32,33).
What are the key properties of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate has a molecular weight of 573.07 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-ethoxy-3-(2-formyloxyethyl)quinolin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174583594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).