(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol

C30H33AsClNO2 — CID 87084756

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCc1cc2nc(C[As](C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](CO)OC(C)(C)C
InChIInChI=1S/C30H33AsClNO2/c1-20-17-26-25(16-15-24(33-26)18-31(5)22-9-7-6-8-10-22)29(21-11-13-23(32)14-12-21)28(20)27(19-34)35-30(2,3)4/h6-17,27,34H,18-19H2,1-5H3/t27-,31?/m1/s1
InChIKeyCVZXPABGZGYVHQ-RCEYKGAOSA-N
MW549.97 g/mol
LogP6.83
Rot. Bonds7

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol (PubChem CID 87084756) has the molecular formula C30H33AsClNO2 and a molecular weight of 549.97 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
PubChem CID87084756
Molecular FormulaC30H33AsClNO2
Molecular Weight549.97 g/mol
Exact Mass549.14
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCc1cc2nc(C[As](C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](CO)OC(C)(C)C
InChIInChI=1S/C30H33AsClNO2/c1-20-17-26-25(16-15-24(33-26)18-31(5)22-9-7-6-8-10-22)29(21-11-13-23(32)14-12-21)28(20)27(19-34)35-30(2,3)4/h6-17,27,34H,18-19H2,1-5H3/t27-,31?/m1/s1
InChIKeyCVZXPABGZGYVHQ-RCEYKGAOSA-N
XLogP6.83
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.97
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol (CID 87084756) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol is Cc1cc2nc(C[As](C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@@H](CO)OC(C)(C)C.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
The InChIKey is CVZXPABGZGYVHQ-RCEYKGAOSA-N. The full InChI is InChI=1S/C30H33AsClNO2/c1-20-17-26-25(16-15-24(33-26)18-31(5)22-9-7-6-8-10-22)29(21-11-13-23(32)14-12-21)28(20)27(19-34)35-30(2,3)4/h6-17,27,34H,18-19H2,1-5H3/t27-,31?/m1/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol has a molecular weight of 549.97 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[[methyl(phenyl)arsanyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol is sourced from PubChem (CID 87084756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).