butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate

C22H36NO5P — CID 118457223

IUPACbutyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate
SMILESCCCCOC(=O)CCCN1c2cc(O)ccc2C(CP(OC)OC)CC1(C)C
InChIInChI=1S/C22H36NO5P/c1-6-7-13-28-21(25)9-8-12-23-20-14-18(24)10-11-19(20)17(15-22(23,2)3)16-29(26-4)27-5/h10-11,14,17,24H,6-9,12-13,15-16H2,1-5H3
InChIKeyZXYPQWWBAJNLGN-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.19
Rot. Bonds11

About butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate

butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate (PubChem CID 118457223) has the molecular formula C22H36NO5P and a molecular weight of 425.51 g/mol. Its IUPAC name is butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate.

Molecular Properties

Compound Namebutyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate
PubChem CID118457223
Molecular FormulaC22H36NO5P
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Namebutyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate
SMILESCCCCOC(=O)CCCN1c2cc(O)ccc2C(CP(OC)OC)CC1(C)C
InChIInChI=1S/C22H36NO5P/c1-6-7-13-28-21(25)9-8-12-23-20-14-18(24)10-11-19(20)17(15-22(23,2)3)16-29(26-4)27-5/h10-11,14,17,24H,6-9,12-13,15-16H2,1-5H3
InChIKeyZXYPQWWBAJNLGN-UHFFFAOYSA-N
XLogP5.19
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate with MolForge

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Related Compounds

[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
CID 142983714
4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
CID 58049194
disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
CID 87237578
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
butyl 4-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146174169
[(4R)-7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl]methanamine
CID 125046682
dibutyl heptadecanedioate
CID 87117348
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate
CID 160873335
butyl (4R)-4-ethyl-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91310287
butyl 4-(4-aminophenyl)butanoate
CID 89374601

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate?
The IUPAC name of butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate (CID 118457223) is butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate.
What is the SMILES notation for butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate?
The canonical SMILES for butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate is CCCCOC(=O)CCCN1c2cc(O)ccc2C(CP(OC)OC)CC1(C)C.
What is the InChIKey of butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate?
The InChIKey is ZXYPQWWBAJNLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO5P/c1-6-7-13-28-21(25)9-8-12-23-20-14-18(24)10-11-19(20)17(15-22(23,2)3)16-29(26-4)27-5/h10-11,14,17,24H,6-9,12-13,15-16H2,1-5H3.
What are the key properties of butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate?
butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate has a molecular weight of 425.51 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate is sourced from PubChem (CID 118457223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).