(5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid

C86H93Cl4N7O13 — CID 158437214

IUPAC(5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2cnc3ccccc3c2Cl)cc1O.COC(=O)Oc1cc(N)c(C(C)(C)C)cc1C(C)(C)C.COC(=O)Oc1cc(NC(=O)c2cnc3ccccc3c2Cl)c(C(C)(C)C)cc1C(C)(C)C.O=C(Cl)c1cnc2ccccc2c1Cl.O=C(O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C26H29ClN2O4.C24H27ClN2O2.C16H25NO3.C10H5Cl2NO.C10H7NO3/c1-25(2,3)17-12-18(26(4,5)6)21(33-24(31)32-7)13-20(17)29-23(30)16-14-28-19-11-9-8-10-15(19)22(16)27;1-23(2,3)16-11-17(24(4,5)6)20(28)12-19(16)27-22(29)15-13-26-18-10-8-7-9-14(18)21(15)25;1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7;11-9-6-3-1-2-4-8(6)13-5-7(9)10(12)14;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h8-14H,1-7H3,(H,29,30);7-13,28H,1-6H3,(H,27,29);8-9H,17H2,1-7H3;1-5H;1-5H,(H,11,12)(H,13,14)
InChIKeyHCJLIYLBFRUNSF-UHFFFAOYSA-N
MW1574.54 g/mol
LogP21.82
Rot. Bonds8

About (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid

(5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 158437214) has the molecular formula C86H93Cl4N7O13 and a molecular weight of 1574.54 g/mol. Its IUPAC name is (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name(5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID158437214
Molecular FormulaC86H93Cl4N7O13
Molecular Weight1574.54 g/mol
Exact Mass1571.56
IUPAC Name(5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2cnc3ccccc3c2Cl)cc1O.COC(=O)Oc1cc(N)c(C(C)(C)C)cc1C(C)(C)C.COC(=O)Oc1cc(NC(=O)c2cnc3ccccc3c2Cl)c(C(C)(C)C)cc1C(C)(C)C.O=C(Cl)c1cnc2ccccc2c1Cl.O=C(O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C26H29ClN2O4.C24H27ClN2O2.C16H25NO3.C10H5Cl2NO.C10H7NO3/c1-25(2,3)17-12-18(26(4,5)6)21(33-24(31)32-7)13-20(17)29-23(30)16-14-28-19-11-9-8-10-15(19)22(16)27;1-23(2,3)16-11-17(24(4,5)6)20(28)12-19(16)27-22(29)15-13-26-18-10-8-7-9-14(18)21(15)25;1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7;11-9-6-3-1-2-4-8(6)13-5-7(9)10(12)14;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h8-14H,1-7H3,(H,29,30);7-13,28H,1-6H3,(H,27,29);8-9H,17H2,1-7H3;1-5H;1-5H,(H,11,12)(H,13,14)
InChIKeyHCJLIYLBFRUNSF-UHFFFAOYSA-N
XLogP21.82
TPSA301.41 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001574.54
LogP ≤ 521.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid (CID 158437214) is (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid is CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2cnc3ccccc3c2Cl)cc1O.COC(=O)Oc1cc(N)c(C(C)(C)C)cc1C(C)(C)C.COC(=O)Oc1cc(NC(=O)c2cnc3ccccc3c2Cl)c(C(C)(C)C)cc1C(C)(C)C.O=C(Cl)c1cnc2ccccc2c1Cl.O=C(O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is HCJLIYLBFRUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4.C24H27ClN2O2.C16H25NO3.C10H5Cl2NO.C10H7NO3/c1-25(2,3)17-12-18(26(4,5)6)21(33-24(31)32-7)13-20(17)29-23(30)16-14-28-19-11-9-8-10-15(19)22(16)27;1-23(2,3)16-11-17(24(4,5)6)20(28)12-19(16)27-22(29)15-13-26-18-10-8-7-9-14(18)21(15)25;1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7;11-9-6-3-1-2-4-8(6)13-5-7(9)10(12)14;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h8-14H,1-7H3,(H,29,30);7-13,28H,1-6H3,(H,27,29);8-9H,17H2,1-7H3;1-5H;1-5H,(H,11,12)(H,13,14).
What are the key properties of (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid?
(5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 1574.54 g/mol, XLogP of 21.82, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 158437214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).