methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate

C30H24Cl2N2O4 — CID 69010456

IUPACmethyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)OC)ccnc3c2)cc1
InChIInChI=1S/C30H24Cl2N2O4/c1-3-5-27-23(29(34-38-27)28-24(31)6-4-7-25(28)32)17-37-20-11-8-18(9-12-20)19-10-13-21-22(30(35)36-2)14-15-33-26(21)16-19/h4,6-16H,3,5,17H2,1-2H3
InChIKeyDYUSXPJMIOMTPN-UHFFFAOYSA-N
MW547.44 g/mol
LogP8.18
Rot. Bonds8

About methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate

methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate (PubChem CID 69010456) has the molecular formula C30H24Cl2N2O4 and a molecular weight of 547.44 g/mol. Its IUPAC name is methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate
PubChem CID69010456
Molecular FormulaC30H24Cl2N2O4
Molecular Weight547.44 g/mol
Exact Mass546.11
IUPAC Namemethyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate
SMILESCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)OC)ccnc3c2)cc1
InChIInChI=1S/C30H24Cl2N2O4/c1-3-5-27-23(29(34-38-27)28-24(31)6-4-7-25(28)32)17-37-20-11-8-18(9-12-20)19-10-13-21-22(30(35)36-2)14-15-33-26(21)16-19/h4,6-16H,3,5,17H2,1-2H3
InChIKeyDYUSXPJMIOMTPN-UHFFFAOYSA-N
XLogP8.18
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate (CID 69010456) is methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate is CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)OC)ccnc3c2)cc1.
What is the InChIKey of methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate?
The InChIKey is DYUSXPJMIOMTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4/c1-3-5-27-23(29(34-38-27)28-24(31)6-4-7-25(28)32)17-37-20-11-8-18(9-12-20)19-10-13-21-22(30(35)36-2)14-15-33-26(21)16-19/h4,6-16H,3,5,17H2,1-2H3.
What are the key properties of methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate?
methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate has a molecular weight of 547.44 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[[3-(2,6-dichlorophenyl)-5-propyl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 69010456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).