ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate

C41H38N2O4 — CID 10603949

IUPACethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C41H38N2O4/c1-2-45-40(44)31-23-25-41(26-24-31,32-13-19-36(20-14-32)46-27-34-17-11-29-7-3-5-9-38(29)42-34)33-15-21-37(22-16-33)47-28-35-18-12-30-8-4-6-10-39(30)43-35/h3-22,31H,2,23-28H2,1H3
InChIKeyLSQGZPONZXPEPP-UHFFFAOYSA-N
MW622.77 g/mol
LogP8.98
Rot. Bonds10

About ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate

ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate (PubChem CID 10603949) has the molecular formula C41H38N2O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate
PubChem CID10603949
Molecular FormulaC41H38N2O4
Molecular Weight622.77 g/mol
Exact Mass622.28
IUPAC Nameethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C41H38N2O4/c1-2-45-40(44)31-23-25-41(26-24-31,32-13-19-36(20-14-32)46-27-34-17-11-29-7-3-5-9-38(29)42-34)33-15-21-37(22-16-33)47-28-35-18-12-30-8-4-6-10-39(30)43-35/h3-22,31H,2,23-28H2,1H3
InChIKeyLSQGZPONZXPEPP-UHFFFAOYSA-N
XLogP8.98
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate (CID 10603949) is ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.
What is the InChIKey of ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate?
The InChIKey is LSQGZPONZXPEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O4/c1-2-45-40(44)31-23-25-41(26-24-31,32-13-19-36(20-14-32)46-27-34-17-11-29-7-3-5-9-38(29)42-34)33-15-21-37(22-16-33)47-28-35-18-12-30-8-4-6-10-39(30)43-35/h3-22,31H,2,23-28H2,1H3.
What are the key properties of ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate?
ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 8.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10603949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).