[3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate

C29H38ClN2O6P — CID 70233812

IUPAC[3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C(CCOP(=O)(O)O)(C(C)(C)C)C(C)(C)C)ccc21
InChIInChI=1S/C29H38ClN2O6P/c1-27(2,3)29(28(4,5)6,14-15-38-39(35,36)37)20-10-13-24-22(16-20)25(33)23(18-32(24)7)26(34)31-17-19-8-11-21(30)12-9-19/h8-13,16,18H,14-15,17H2,1-7H3,(H,31,34)(H2,35,36,37)
InChIKeyVTYZMOMLAOOUEQ-UHFFFAOYSA-N
MW577.06 g/mol
LogP5.95
Rot. Bonds8

About [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate

[3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate (PubChem CID 70233812) has the molecular formula C29H38ClN2O6P and a molecular weight of 577.06 g/mol. Its IUPAC name is [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate
PubChem CID70233812
Molecular FormulaC29H38ClN2O6P
Molecular Weight577.06 g/mol
Exact Mass576.22
IUPAC Name[3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C(CCOP(=O)(O)O)(C(C)(C)C)C(C)(C)C)ccc21
InChIInChI=1S/C29H38ClN2O6P/c1-27(2,3)29(28(4,5)6,14-15-38-39(35,36)37)20-10-13-24-22(16-20)25(33)23(18-32(24)7)26(34)31-17-19-8-11-21(30)12-9-19/h8-13,16,18H,14-15,17H2,1-7H3,(H,31,34)(H2,35,36,37)
InChIKeyVTYZMOMLAOOUEQ-UHFFFAOYSA-N
XLogP5.95
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate?
The IUPAC name of [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate (CID 70233812) is [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate.
What is the SMILES notation for [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate?
The canonical SMILES for [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C(CCOP(=O)(O)O)(C(C)(C)C)C(C)(C)C)ccc21.
What is the InChIKey of [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate?
The InChIKey is VTYZMOMLAOOUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN2O6P/c1-27(2,3)29(28(4,5)6,14-15-38-39(35,36)37)20-10-13-24-22(16-20)25(33)23(18-32(24)7)26(34)31-17-19-8-11-21(30)12-9-19/h8-13,16,18H,14-15,17H2,1-7H3,(H,31,34)(H2,35,36,37).
What are the key properties of [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate?
[3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate has a molecular weight of 577.06 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-4-oxoquinolin-6-yl]-4,4-dimethylpentyl] dihydrogen phosphate is sourced from PubChem (CID 70233812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).