2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide

C39H33Cl2FN4O4 — CID 71697880

IUPAC2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C39H33Cl2FN4O4/c1-48-37-22-28-34(23-38(37)49-18-6-17-46-15-4-5-16-46)43-14-13-35(28)50-36-12-10-25(20-31(36)42)44-39(47)27-21-33(24-9-11-29(40)30(41)19-24)45-32-8-3-2-7-26(27)32/h2-3,7-14,19-23H,4-6,15-18H2,1H3,(H,44,47)
InChIKeyAGIBLTDRWQKHQB-UHFFFAOYSA-N
MW711.62 g/mol
LogP9.81
Rot. Bonds11

About 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide

2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (PubChem CID 71697880) has the molecular formula C39H33Cl2FN4O4 and a molecular weight of 711.62 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
PubChem CID71697880
Molecular FormulaC39H33Cl2FN4O4
Molecular Weight711.62 g/mol
Exact Mass710.19
IUPAC Name2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C39H33Cl2FN4O4/c1-48-37-22-28-34(23-38(37)49-18-6-17-46-15-4-5-16-46)43-14-13-35(28)50-36-12-10-25(20-31(36)42)44-39(47)27-21-33(24-9-11-29(40)30(41)19-24)45-32-8-3-2-7-26(27)32/h2-3,7-14,19-23H,4-6,15-18H2,1H3,(H,44,47)
InChIKeyAGIBLTDRWQKHQB-UHFFFAOYSA-N
XLogP9.81
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.62
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (CID 71697880) is 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The InChIKey is AGIBLTDRWQKHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl2FN4O4/c1-48-37-22-28-34(23-38(37)49-18-6-17-46-15-4-5-16-46)43-14-13-35(28)50-36-12-10-25(20-31(36)42)44-39(47)27-21-33(24-9-11-29(40)30(41)19-24)45-32-8-3-2-7-26(27)32/h2-3,7-14,19-23H,4-6,15-18H2,1H3,(H,44,47).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide has a molecular weight of 711.62 g/mol, XLogP of 9.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 71697880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).