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

C32H29BrFNO5 — CID 25010426

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate
SMILESCOc1cc(OC(=O)c2ccc(Br)o2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C32H29BrFNO5/c1-18-6-7-20(34)14-27(18)38-17-24-22(10-11-25-30(24)19(2)16-32(3,4)35-25)23-9-8-21(15-28(23)37-5)39-31(36)26-12-13-29(33)40-26/h6-16,35H,17H2,1-5H3
InChIKeyXGGQCTIDSQQTHP-UHFFFAOYSA-N
MW606.49 g/mol
LogP8.57
Rot. Bonds7

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate (PubChem CID 25010426) has the molecular formula C32H29BrFNO5 and a molecular weight of 606.49 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate
PubChem CID25010426
Molecular FormulaC32H29BrFNO5
Molecular Weight606.49 g/mol
Exact Mass605.12
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate
SMILESCOc1cc(OC(=O)c2ccc(Br)o2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C32H29BrFNO5/c1-18-6-7-20(34)14-27(18)38-17-24-22(10-11-25-30(24)19(2)16-32(3,4)35-25)23-9-8-21(15-28(23)37-5)39-31(36)26-12-13-29(33)40-26/h6-16,35H,17H2,1-5H3
InChIKeyXGGQCTIDSQQTHP-UHFFFAOYSA-N
XLogP8.57
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.49
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate (CID 25010426) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate is COc1cc(OC(=O)c2ccc(Br)o2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate?
The InChIKey is XGGQCTIDSQQTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrFNO5/c1-18-6-7-20(34)14-27(18)38-17-24-22(10-11-25-30(24)19(2)16-32(3,4)35-25)23-9-8-21(15-28(23)37-5)39-31(36)26-12-13-29(33)40-26/h6-16,35H,17H2,1-5H3.
What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-bromofuran-2-carboxylate has a molecular weight of 606.49 g/mol, XLogP of 8.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 25010426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).