methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate

C19H16INO3 — CID 59898852

IUPACmethyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(OCc3ccccc3)cc(C)c(I)c2c1
InChIInChI=1S/C19H16INO3/c1-12-8-16(24-11-13-6-4-3-5-7-13)18-15(17(12)20)9-14(10-21-18)19(22)23-2/h3-10H,11H2,1-2H3
InChIKeyPYWCLRIZSQGBRN-UHFFFAOYSA-N
MW433.25 g/mol
LogP4.51
Rot. Bonds4

About methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate

methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate (PubChem CID 59898852) has the molecular formula C19H16INO3 and a molecular weight of 433.25 g/mol. Its IUPAC name is methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate
PubChem CID59898852
Molecular FormulaC19H16INO3
Molecular Weight433.25 g/mol
Exact Mass433.02
IUPAC Namemethyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(OCc3ccccc3)cc(C)c(I)c2c1
InChIInChI=1S/C19H16INO3/c1-12-8-16(24-11-13-6-4-3-5-7-13)18-15(17(12)20)9-14(10-21-18)19(22)23-2/h3-10H,11H2,1-2H3
InChIKeyPYWCLRIZSQGBRN-UHFFFAOYSA-N
XLogP4.51
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 4059731
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
methyl 3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-4-methylbenzoate
CID 16567479
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate?
The IUPAC name of methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate (CID 59898852) is methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate is COC(=O)c1cnc2c(OCc3ccccc3)cc(C)c(I)c2c1.
What is the InChIKey of methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate?
The InChIKey is PYWCLRIZSQGBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16INO3/c1-12-8-16(24-11-13-6-4-3-5-7-13)18-15(17(12)20)9-14(10-21-18)19(22)23-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate?
methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate has a molecular weight of 433.25 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-6-methyl-8-phenylmethoxyquinoline-3-carboxylate is sourced from PubChem (CID 59898852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).