[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate

C32H37FN2O4 — CID 66989992

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)C(C)=CC(C)(C)N3)c(OC)c1
InChIInChI=1S/C32H37FN2O4/c1-8-21(4)34-31(36)39-23-11-12-25(29(16-23)37-7)24-13-14-27-30(20(3)17-32(5,6)35-27)26(24)18-38-28-15-22(33)10-9-19(28)2/h9-17,21,35H,8,18H2,1-7H3,(H,34,36)
InChIKeyISADCEGNJFNEMB-UHFFFAOYSA-N
MW532.66 g/mol
LogP7.88
Rot. Bonds8

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate (PubChem CID 66989992) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate
PubChem CID66989992
Molecular FormulaC32H37FN2O4
Molecular Weight532.66 g/mol
Exact Mass532.27
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)C(C)=CC(C)(C)N3)c(OC)c1
InChIInChI=1S/C32H37FN2O4/c1-8-21(4)34-31(36)39-23-11-12-25(29(16-23)37-7)24-13-14-27-30(20(3)17-32(5,6)35-27)26(24)18-38-28-15-22(33)10-9-19(28)2/h9-17,21,35H,8,18H2,1-7H3,(H,34,36)
InChIKeyISADCEGNJFNEMB-UHFFFAOYSA-N
XLogP7.88
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate (CID 66989992) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate.
What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate is CCC(C)NC(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)C(C)=CC(C)(C)N3)c(OC)c1.
What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate?
The InChIKey is ISADCEGNJFNEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-8-21(4)34-31(36)39-23-11-12-25(29(16-23)37-7)24-13-14-27-30(20(3)17-32(5,6)35-27)26(24)18-38-28-15-22(33)10-9-19(28)2/h9-17,21,35H,8,18H2,1-7H3,(H,34,36).
What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate has a molecular weight of 532.66 g/mol, XLogP of 7.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-butan-2-ylcarbamate is sourced from PubChem (CID 66989992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).