ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate

C29H36N2O4 — CID 10299269

IUPACethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate
SMILESCCOC(=O)CCCCN1CCCc2c(OCCc3nc(-c4ccc(C)cc4)oc3C)cccc21
InChIInChI=1S/C29H36N2O4/c1-4-33-28(32)12-5-6-18-31-19-8-9-24-26(31)10-7-11-27(24)34-20-17-25-22(3)35-29(30-25)23-15-13-21(2)14-16-23/h7,10-11,13-16H,4-6,8-9,12,17-20H2,1-3H3
InChIKeyIRCMMXWCEUZTQR-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.07
Rot. Bonds11

About ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate

ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate (PubChem CID 10299269) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate
PubChem CID10299269
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Nameethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate
SMILESCCOC(=O)CCCCN1CCCc2c(OCCc3nc(-c4ccc(C)cc4)oc3C)cccc21
InChIInChI=1S/C29H36N2O4/c1-4-33-28(32)12-5-6-18-31-19-8-9-24-26(31)10-7-11-27(24)34-20-17-25-22(3)35-29(30-25)23-15-13-21(2)14-16-23/h7,10-11,13-16H,4-6,8-9,12,17-20H2,1-3H3
InChIKeyIRCMMXWCEUZTQR-UHFFFAOYSA-N
XLogP6.07
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate
CID 10275818
ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 10367053
ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 57471794
5-methyl-2-phenyl-4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-1,3-oxazole
CID 18003621
ethyl 3-[5-[2-[5-methyl-2-(5-methylpyrazin-2-yl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 57471799
N'-amino-3-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanimidamide
CID 154536455
ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate
CID 66665673
2-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]acetic acid
CID 10110882
3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 11204036
tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate
CID 142189302
2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 18003605
ethyl 3-[4-[2-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-ethylphenyl]propanoate
CID 142821085

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate?
The IUPAC name of ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate (CID 10299269) is ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate is CCOC(=O)CCCCN1CCCc2c(OCCc3nc(-c4ccc(C)cc4)oc3C)cccc21.
What is the InChIKey of ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate?
The InChIKey is IRCMMXWCEUZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-4-33-28(32)12-5-6-18-31-19-8-9-24-26(31)10-7-11-27(24)34-20-17-25-22(3)35-29(30-25)23-15-13-21(2)14-16-23/h7,10-11,13-16H,4-6,8-9,12,17-20H2,1-3H3.
What are the key properties of ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate?
ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate has a molecular weight of 476.62 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate is sourced from PubChem (CID 10299269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).