4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid

C37H30Cl2N2O4 — CID 10770376

IUPAC4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
SMILESCC(CCC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C37H30Cl2N2O4/c1-37(19-18-36(42)43,26-12-16-34(30(38)20-26)44-22-28-14-10-24-6-2-4-8-32(24)40-28)27-13-17-35(31(39)21-27)45-23-29-15-11-25-7-3-5-9-33(25)41-29/h2-17,20-21H,18-19,22-23H2,1H3,(H,42,43)
InChIKeyINERLIIAEJCPLO-UHFFFAOYSA-N
MW637.56 g/mol
LogP9.42
Rot. Bonds11

About 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid

4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid (PubChem CID 10770376) has the molecular formula C37H30Cl2N2O4 and a molecular weight of 637.56 g/mol. Its IUPAC name is 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
PubChem CID10770376
Molecular FormulaC37H30Cl2N2O4
Molecular Weight637.56 g/mol
Exact Mass636.16
IUPAC Name4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
SMILESCC(CCC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C37H30Cl2N2O4/c1-37(19-18-36(42)43,26-12-16-34(30(38)20-26)44-22-28-14-10-24-6-2-4-8-32(24)40-28)27-13-17-35(31(39)21-27)45-23-29-15-11-25-7-3-5-9-33(25)41-29/h2-17,20-21H,18-19,22-23H2,1H3,(H,42,43)
InChIKeyINERLIIAEJCPLO-UHFFFAOYSA-N
XLogP9.42
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.56
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The IUPAC name of 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid (CID 10770376) is 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid.
What is the SMILES notation for 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The canonical SMILES for 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid is CC(CCC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1.
What is the InChIKey of 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
The InChIKey is INERLIIAEJCPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30Cl2N2O4/c1-37(19-18-36(42)43,26-12-16-34(30(38)20-26)44-22-28-14-10-24-6-2-4-8-32(24)40-28)27-13-17-35(31(39)21-27)45-23-29-15-11-25-7-3-5-9-33(25)41-29/h2-17,20-21H,18-19,22-23H2,1H3,(H,42,43).
What are the key properties of 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid?
4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid has a molecular weight of 637.56 g/mol, XLogP of 9.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 10770376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).