benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid

C30H30ClFN2O3 — CID 135282435

IUPACbenzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
SMILESC[C@H](COc1c(F)cc(-c2ccnc3ccccc23)cc1Cl)CC(C)(C)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H30ClFN2O3/c1-20(17-30(2,3)34(29(35)36)18-21-9-5-4-6-10-21)19-37-28-25(31)15-22(16-26(28)32)23-13-14-33-27-12-8-7-11-24(23)27/h4-16,20H,17-19H2,1-3H3,(H,35,36)/t20-/m0/s1
InChIKeyLEDXCWIQCQCIKM-FQEVSTJZSA-N
MW521.03 g/mol
LogP8.06
Rot. Bonds9

About benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid

benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 135282435) has the molecular formula C30H30ClFN2O3 and a molecular weight of 521.03 g/mol. Its IUPAC name is benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID135282435
Molecular FormulaC30H30ClFN2O3
Molecular Weight521.03 g/mol
Exact Mass520.19
IUPAC Namebenzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
SMILESC[C@H](COc1c(F)cc(-c2ccnc3ccccc23)cc1Cl)CC(C)(C)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H30ClFN2O3/c1-20(17-30(2,3)34(29(35)36)18-21-9-5-4-6-10-21)19-37-28-25(31)15-22(16-26(28)32)23-13-14-33-27-12-8-7-11-24(23)27/h4-16,20H,17-19H2,1-3H3,(H,35,36)/t20-/m0/s1
InChIKeyLEDXCWIQCQCIKM-FQEVSTJZSA-N
XLogP8.06
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.03
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid (CID 135282435) is benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid is C[C@H](COc1c(F)cc(-c2ccnc3ccccc23)cc1Cl)CC(C)(C)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is LEDXCWIQCQCIKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30ClFN2O3/c1-20(17-30(2,3)34(29(35)36)18-21-9-5-4-6-10-21)19-37-28-25(31)15-22(16-26(28)32)23-13-14-33-27-12-8-7-11-24(23)27/h4-16,20H,17-19H2,1-3H3,(H,35,36)/t20-/m0/s1.
What are the key properties of benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid?
benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 521.03 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 135282435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).