methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate

C40H34N2O3 — CID 176668849

IUPACmethyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c3c(C)ccc(N4c5ccccc5Oc5ccccc54)c3n2)cc1
InChIInChI=1S/C40H34N2O3/c1-25-14-23-34(42-32-10-6-8-12-35(32)45-36-13-9-7-11-33(36)42)38-37(25)30(26-19-21-29(22-20-26)40(2,3)4)24-31(41-38)27-15-17-28(18-16-27)39(43)44-5/h6-24H,1-5H3
InChIKeyNPINYFSNVSYWKL-UHFFFAOYSA-N
MW590.72 g/mol
LogP10.54
Rot. Bonds4

About methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate

methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate (PubChem CID 176668849) has the molecular formula C40H34N2O3 and a molecular weight of 590.72 g/mol. Its IUPAC name is methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate
PubChem CID176668849
Molecular FormulaC40H34N2O3
Molecular Weight590.72 g/mol
Exact Mass590.26
IUPAC Namemethyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c3c(C)ccc(N4c5ccccc5Oc5ccccc54)c3n2)cc1
InChIInChI=1S/C40H34N2O3/c1-25-14-23-34(42-32-10-6-8-12-35(32)45-36-13-9-7-11-33(36)42)38-37(25)30(26-19-21-29(22-20-26)40(2,3)4)24-31(41-38)27-15-17-28(18-16-27)39(43)44-5/h6-24H,1-5H3
InChIKeyNPINYFSNVSYWKL-UHFFFAOYSA-N
XLogP10.54
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate with MolForge

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Related Compounds

10-[2-(4-fluorophenyl)-5-methyl-4-naphthalen-1-ylquinolin-8-yl]phenoxazine
CID 176669028
10-[2-(4-chlorophenyl)-5-methyl-4-naphthalen-1-ylquinolin-8-yl]phenoxazine
CID 176668733
ethyl 4-[5-methyl-4-naphthalen-1-yl-8-(10-phenylphenazin-5-yl)quinolin-2-yl]benzoate
CID 176668908
10-[5-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine
CID 176668748
10-[2-(4-fluorophenyl)-4-(4-methoxyphenyl)-5-methylquinolin-8-yl]phenothiazine
CID 176668897
10-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-methylquinolin-8-yl]phenoselenazine
CID 176668973
4-[4-(4-methoxyphenyl)-5-methyl-8-(10-phenylphenazin-5-yl)quinolin-2-yl]benzonitrile
CID 176668684
5-[4-(4-tert-butylphenyl)-2-(4-methylphenyl)quinolin-8-yl]-10-phenylphenazine
CID 176668842
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate
CID 164863176
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate (CID 176668849) is methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c3c(C)ccc(N4c5ccccc5Oc5ccccc54)c3n2)cc1.
What is the InChIKey of methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate?
The InChIKey is NPINYFSNVSYWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O3/c1-25-14-23-34(42-32-10-6-8-12-35(32)45-36-13-9-7-11-33(36)42)38-37(25)30(26-19-21-29(22-20-26)40(2,3)4)24-31(41-38)27-15-17-28(18-16-27)39(43)44-5/h6-24H,1-5H3.
What are the key properties of methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate?
methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate has a molecular weight of 590.72 g/mol, XLogP of 10.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-tert-butylphenyl)-5-methyl-8-phenoxazin-10-ylquinolin-2-yl]benzoate is sourced from PubChem (CID 176668849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).