4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol

C34H36FNO3S — CID 143673324

IUPAC4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol
SMILESCOc1cc(O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.SCc1ccccc1
InChIInChI=1S/C27H28FNO3.C7H8S/c1-16-6-7-18(28)12-24(16)32-15-22-20(21-9-8-19(30)13-25(21)31-5)10-11-23-26(22)17(2)14-27(3,4)29-23;8-6-7-4-2-1-3-5-7/h6-14,29-30H,15H2,1-5H3;1-5,8H,6H2
InChIKeyNFYWEMFZRPTHEF-UHFFFAOYSA-N
MW557.73 g/mol
LogP8.82
Rot. Bonds6

About 4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol

4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol (PubChem CID 143673324) has the molecular formula C34H36FNO3S and a molecular weight of 557.73 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol.

Molecular Properties

Compound Name4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol
PubChem CID143673324
Molecular FormulaC34H36FNO3S
Molecular Weight557.73 g/mol
Exact Mass557.24
IUPAC Name4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol
SMILESCOc1cc(O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.SCc1ccccc1
InChIInChI=1S/C27H28FNO3.C7H8S/c1-16-6-7-18(28)12-24(16)32-15-22-20(21-9-8-19(30)13-25(21)31-5)10-11-23-26(22)17(2)14-27(3,4)29-23;8-6-7-4-2-1-3-5-7/h6-14,29-30H,15H2,1-5H3;1-5,8H,6H2
InChIKeyNFYWEMFZRPTHEF-UHFFFAOYSA-N
XLogP8.82
TPSA50.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', '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-methoxyphenol;phenylmethanethiol?
The IUPAC name of 4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol (CID 143673324) is 4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol.
What is the SMILES notation for 4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol?
The canonical SMILES for 4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol is COc1cc(O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.SCc1ccccc1.
What is the InChIKey of 4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol?
The InChIKey is NFYWEMFZRPTHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3.C7H8S/c1-16-6-7-18(28)12-24(16)32-15-22-20(21-9-8-19(30)13-25(21)31-5)10-11-23-26(22)17(2)14-27(3,4)29-23;8-6-7-4-2-1-3-5-7/h6-14,29-30H,15H2,1-5H3;1-5,8H,6H2.
What are the key properties of 4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol?
4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol has a molecular weight of 557.73 g/mol, XLogP of 8.82, 6 rotatable bonds, 3 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-methoxyphenol;phenylmethanethiol is sourced from PubChem (CID 143673324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).