[8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate

C28H21F4IN2O4 — CID 122209435

IUPAC[8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate
SMILESCC(C)COc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2I)nc2c(NC(=O)c3ccccc3)cccc12
InChIInChI=1S/C28H21F4IN2O4/c1-14(2)12-38-19-11-16(13-39-28(37)20-21(29)22(30)23(31)24(32)25(20)33)34-26-17(19)9-6-10-18(26)35-27(36)15-7-4-3-5-8-15/h3-11,14H,12-13H2,1-2H3,(H,35,36)
InChIKeyXWLZOPHWXNSKAL-UHFFFAOYSA-N
MW652.38 g/mol
LogP7.04
Rot. Bonds8

About [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate

[8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate (PubChem CID 122209435) has the molecular formula C28H21F4IN2O4 and a molecular weight of 652.38 g/mol. Its IUPAC name is [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate.

Molecular Properties

Compound Name[8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate
PubChem CID122209435
Molecular FormulaC28H21F4IN2O4
Molecular Weight652.38 g/mol
Exact Mass652.05
IUPAC Name[8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate
SMILESCC(C)COc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2I)nc2c(NC(=O)c3ccccc3)cccc12
InChIInChI=1S/C28H21F4IN2O4/c1-14(2)12-38-19-11-16(13-39-28(37)20-21(29)22(30)23(31)24(32)25(20)33)34-26-17(19)9-6-10-18(26)35-27(36)15-7-4-3-5-8-15/h3-11,14H,12-13H2,1-2H3,(H,35,36)
InChIKeyXWLZOPHWXNSKAL-UHFFFAOYSA-N
XLogP7.04
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.38
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide
CID 71740253
methyl 8-[[8-[[8-[[8-[[8-[[8-[[8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate
CID 177484902
N-[2-(2-methylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 14405584
N-[2-(2-methylpropoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142483
4-amino-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 60927264
N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide
CID 71740133
3-ethoxy-N-(2-fluorophenyl)-4-(2-methylpropoxy)benzamide
CID 9413695
3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074307
3-[(4-methoxyphenyl)sulfamoyl]-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 55991701
2-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2995862
4-ethoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074278
N-tert-butyl-2-[[3-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17140330

Frequently Asked Questions

What is the IUPAC name of [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate?
The IUPAC name of [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate (CID 122209435) is [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate.
What is the SMILES notation for [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate?
The canonical SMILES for [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate is CC(C)COc1cc(COC(=O)c2c(F)c(F)c(F)c(F)c2I)nc2c(NC(=O)c3ccccc3)cccc12.
What is the InChIKey of [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate?
The InChIKey is XWLZOPHWXNSKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4IN2O4/c1-14(2)12-38-19-11-16(13-39-28(37)20-21(29)22(30)23(31)24(32)25(20)33)34-26-17(19)9-6-10-18(26)35-27(36)15-7-4-3-5-8-15/h3-11,14H,12-13H2,1-2H3,(H,35,36).
What are the key properties of [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate?
[8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate has a molecular weight of 652.38 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate is sourced from PubChem (CID 122209435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).