bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate

C37H30N2O6 — CID 175394062

IUPACbis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate
SMILESCOc1ccc2c(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccnc6cc(OC)ccc56)cc4C)c(C)c3)ccnc2c1
InChIInChI=1S/C37H30N2O6/c1-22-17-24(28-13-15-38-32-19-26(42-3)7-9-30(28)32)5-11-34(22)44-36(40)21-37(41)45-35-12-6-25(18-23(35)2)29-14-16-39-33-20-27(43-4)8-10-31(29)33/h5-20H,21H2,1-4H3
InChIKeyOFHJTTPQIUFWCL-UHFFFAOYSA-N
MW598.65 g/mol
LogP7.65
Rot. Bonds8

About bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate

bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate (PubChem CID 175394062) has the molecular formula C37H30N2O6 and a molecular weight of 598.65 g/mol. Its IUPAC name is bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate.

Molecular Properties

Compound Namebis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate
PubChem CID175394062
Molecular FormulaC37H30N2O6
Molecular Weight598.65 g/mol
Exact Mass598.21
IUPAC Namebis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate
SMILESCOc1ccc2c(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccnc6cc(OC)ccc56)cc4C)c(C)c3)ccnc2c1
InChIInChI=1S/C37H30N2O6/c1-22-17-24(28-13-15-38-32-19-26(42-3)7-9-30(28)32)5-11-34(22)44-36(40)21-37(41)45-35-12-6-25(18-23(35)2)29-14-16-39-33-20-27(43-4)8-10-31(29)33/h5-20H,21H2,1-4H3
InChIKeyOFHJTTPQIUFWCL-UHFFFAOYSA-N
XLogP7.65
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;4-(7-methoxyquinolin-4-yl)-2-methylphenol
CID 170169423
[4-(7-methoxyquinolin-4-yl)phenyl]methyl carbamate
CID 175036962
7-methoxy-4-[4-[1-(sulfinoamino)ethyl]phenyl]quinoline
CID 155100032
3-(7-methoxyquinolin-4-yl)-2-methylphenol;propanedioic acid
CID 175787265
7-methoxy-4-[4-[1-(sulfamoylamino)ethyl]phenyl]quinoline
CID 151937578
5-(6-methoxyquinolin-4-yl)-2-methylphenol
CID 70854482
4-[4-(1-hydroxybutoxy)-3-methylphenyl]quinolin-7-ol
CID 170255153
4,7-dimethoxyquinoline
CID 20743716
4-[3-methoxy-4-[(sulfamoylamino)methyl]phenyl]-7-(trideuteriomethoxy)quinoline
CID 155099810
1-(2-methyl-4-quinolin-4-ylphenyl)ethanone
CID 142581738
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647

Frequently Asked Questions

What is the IUPAC name of bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate?
The IUPAC name of bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate (CID 175394062) is bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate.
What is the SMILES notation for bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate?
The canonical SMILES for bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate is COc1ccc2c(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccnc6cc(OC)ccc56)cc4C)c(C)c3)ccnc2c1.
What is the InChIKey of bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate?
The InChIKey is OFHJTTPQIUFWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O6/c1-22-17-24(28-13-15-38-32-19-26(42-3)7-9-30(28)32)5-11-34(22)44-36(40)21-37(41)45-35-12-6-25(18-23(35)2)29-14-16-39-33-20-27(43-4)8-10-31(29)33/h5-20H,21H2,1-4H3.
What are the key properties of bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate?
bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate has a molecular weight of 598.65 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(7-methoxyquinolin-4-yl)-2-methylphenyl] propanedioate is sourced from PubChem (CID 175394062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).