methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate

C38H32Cl2N2O4 — CID 10604293

IUPACmethyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate
SMILESCOC(=O)CCC(C)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C38H32Cl2N2O4/c1-38(20-19-37(43)44-2,27-13-17-35(31(39)21-27)45-23-29-15-11-25-7-3-5-9-33(25)41-29)28-14-18-36(32(40)22-28)46-24-30-16-12-26-8-4-6-10-34(26)42-30/h3-18,21-22H,19-20,23-24H2,1-2H3
InChIKeyPOMGIFIOOALRJL-UHFFFAOYSA-N
MW651.59 g/mol
LogP9.51
Rot. Bonds11

About methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate

methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate (PubChem CID 10604293) has the molecular formula C38H32Cl2N2O4 and a molecular weight of 651.59 g/mol. Its IUPAC name is methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate
PubChem CID10604293
Molecular FormulaC38H32Cl2N2O4
Molecular Weight651.59 g/mol
Exact Mass650.17
IUPAC Namemethyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate
SMILESCOC(=O)CCC(C)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1
InChIInChI=1S/C38H32Cl2N2O4/c1-38(20-19-37(43)44-2,27-13-17-35(31(39)21-27)45-23-29-15-11-25-7-3-5-9-33(25)41-29)28-14-18-36(32(40)22-28)46-24-30-16-12-26-8-4-6-10-34(26)42-30/h3-18,21-22H,19-20,23-24H2,1-2H3
InChIKeyPOMGIFIOOALRJL-UHFFFAOYSA-N
XLogP9.51
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.59
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The IUPAC name of methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate (CID 10604293) is methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate.
What is the SMILES notation for methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The canonical SMILES for methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate is COC(=O)CCC(C)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1.
What is the InChIKey of methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The InChIKey is POMGIFIOOALRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl2N2O4/c1-38(20-19-37(43)44-2,27-13-17-35(31(39)21-27)45-23-29-15-11-25-7-3-5-9-33(25)41-29)28-14-18-36(32(40)22-28)46-24-30-16-12-26-8-4-6-10-34(26)42-30/h3-18,21-22H,19-20,23-24H2,1-2H3.
What are the key properties of methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate has a molecular weight of 651.59 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-bis[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate is sourced from PubChem (CID 10604293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).