(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol

C29H42F2INO2Si — CID 66761924

IUPAC(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol
SMILESCC(C)c1nc2c(c(I)c1[C@@H](O)c1ccc(C(C)(F)F)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C29H42F2INO2Si/c1-17(2)25-23(26(34)18-11-13-19(14-12-18)29(8,30)31)24(32)22-20(33-25)15-28(6,7)16-21(22)35-36(9,10)27(3,4)5/h11-14,17,21,26,34H,15-16H2,1-10H3/t21?,26-/m0/s1
InChIKeyBVSNQZFDYQUMFB-UQTORGHUSA-N
MW629.65 g/mol
LogP9.04
Rot. Bonds6

About (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol

(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol (PubChem CID 66761924) has the molecular formula C29H42F2INO2Si and a molecular weight of 629.65 g/mol. Its IUPAC name is (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol.

Molecular Properties

Compound Name(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol
PubChem CID66761924
Molecular FormulaC29H42F2INO2Si
Molecular Weight629.65 g/mol
Exact Mass629.20
IUPAC Name(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol
SMILESCC(C)c1nc2c(c(I)c1[C@@H](O)c1ccc(C(C)(F)F)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C29H42F2INO2Si/c1-17(2)25-23(26(34)18-11-13-19(14-12-18)29(8,30)31)24(32)22-20(33-25)15-28(6,7)16-21(22)35-36(9,10)27(3,4)5/h11-14,17,21,26,34H,15-16H2,1-10H3/t21?,26-/m0/s1
InChIKeyBVSNQZFDYQUMFB-UQTORGHUSA-N
XLogP9.04
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol?
The IUPAC name of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol (CID 66761924) is (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol.
What is the SMILES notation for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol?
The canonical SMILES for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol is CC(C)c1nc2c(c(I)c1[C@@H](O)c1ccc(C(C)(F)F)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol?
The InChIKey is BVSNQZFDYQUMFB-UQTORGHUSA-N. The full InChI is InChI=1S/C29H42F2INO2Si/c1-17(2)25-23(26(34)18-11-13-19(14-12-18)29(8,30)31)24(32)22-20(33-25)15-28(6,7)16-21(22)35-36(9,10)27(3,4)5/h11-14,17,21,26,34H,15-16H2,1-10H3/t21?,26-/m0/s1.
What are the key properties of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol?
(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol has a molecular weight of 629.65 g/mol, XLogP of 9.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(1,1-difluoroethyl)phenyl]methanol is sourced from PubChem (CID 66761924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).