methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate

C37H28N2O5 — CID 10579134

IUPACmethyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate
SMILESCOC(=O)C#CC(O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C37H28N2O5/c1-42-36(40)22-23-37(41,28-12-18-32(19-13-28)43-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)44-25-31-17-11-27-7-3-5-9-35(27)39-31/h2-21,41H,24-25H2,1H3
InChIKeyPGIOLHYERFEYKM-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.35
Rot. Bonds8

About methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate

methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate (PubChem CID 10579134) has the molecular formula C37H28N2O5 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate
PubChem CID10579134
Molecular FormulaC37H28N2O5
Molecular Weight580.64 g/mol
Exact Mass580.20
IUPAC Namemethyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate
SMILESCOC(=O)C#CC(O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C37H28N2O5/c1-42-36(40)22-23-37(41,28-12-18-32(19-13-28)43-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)44-25-31-17-11-27-7-3-5-9-35(27)39-31/h2-21,41H,24-25H2,1H3
InChIKeyPGIOLHYERFEYKM-UHFFFAOYSA-N
XLogP6.35
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate with MolForge

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Related Compounds

N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate
CID 19069071
sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate
CID 23664501
methyl 4-(4-naphthalen-2-yloxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]pentanoate
CID 10793105
4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-1-ol
CID 10769106
methyl 1-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentane-1-carboxylate
CID 15052569
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
cyclopropyl 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 123636048
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate?
The IUPAC name of methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate (CID 10579134) is methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate.
What is the SMILES notation for methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate?
The canonical SMILES for methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate is COC(=O)C#CC(O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate?
The InChIKey is PGIOLHYERFEYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O5/c1-42-36(40)22-23-37(41,28-12-18-32(19-13-28)43-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)44-25-31-17-11-27-7-3-5-9-35(27)39-31/h2-21,41H,24-25H2,1H3.
What are the key properties of methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate?
methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate has a molecular weight of 580.64 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate is sourced from PubChem (CID 10579134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).