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

C40H35Cl2FN4O4 — CID 71697566

IUPAC2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C40H35Cl2FN4O4/c1-49-38-23-29-35(24-39(38)50-19-7-18-47-16-5-2-6-17-47)44-15-14-36(29)51-37-13-11-26(21-32(37)43)45-40(48)28-22-34(25-10-12-30(41)31(42)20-25)46-33-9-4-3-8-27(28)33/h3-4,8-15,20-24H,2,5-7,16-19H2,1H3,(H,45,48)
InChIKeyFWSOMCKKEFHCLY-UHFFFAOYSA-N
MW725.65 g/mol
LogP10.20
Rot. Bonds11

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

2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (PubChem CID 71697566) has the molecular formula C40H35Cl2FN4O4 and a molecular weight of 725.65 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
PubChem CID71697566
Molecular FormulaC40H35Cl2FN4O4
Molecular Weight725.65 g/mol
Exact Mass724.20
IUPAC Name2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C40H35Cl2FN4O4/c1-49-38-23-29-35(24-39(38)50-19-7-18-47-16-5-2-6-17-47)44-15-14-36(29)51-37-13-11-26(21-32(37)43)45-40(48)28-22-34(25-10-12-30(41)31(42)20-25)46-33-9-4-3-8-27(28)33/h3-4,8-15,20-24H,2,5-7,16-19H2,1H3,(H,45,48)
InChIKeyFWSOMCKKEFHCLY-UHFFFAOYSA-N
XLogP10.20
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.65
LogP ≤ 510.20
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-piperidin-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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (CID 71697566) is 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-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-piperidin-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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The InChIKey is FWSOMCKKEFHCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Cl2FN4O4/c1-49-38-23-29-35(24-39(38)50-19-7-18-47-16-5-2-6-17-47)44-15-14-36(29)51-37-13-11-26(21-32(37)43)45-40(48)28-22-34(25-10-12-30(41)31(42)20-25)46-33-9-4-3-8-27(28)33/h3-4,8-15,20-24H,2,5-7,16-19H2,1H3,(H,45,48).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
2-(3,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide has a molecular weight of 725.65 g/mol, XLogP of 10.20, 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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 71697566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).