methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride

C22H27ClN2O3 — CID 117069078

IUPACmethyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride
SMILESCOC(=O)C(C)(C)CCCOc1ccc(C2=NCc3ccccc3N2)cc1.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-22(2,21(25)26-3)13-6-14-27-18-11-9-16(10-12-18)20-23-15-17-7-4-5-8-19(17)24-20;/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24);1H
InChIKeyXCNDDDHSOMFUFZ-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.84
Rot. Bonds7

About methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride

methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride (PubChem CID 117069078) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride
PubChem CID117069078
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Namemethyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride
SMILESCOC(=O)C(C)(C)CCCOc1ccc(C2=NCc3ccccc3N2)cc1.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-22(2,21(25)26-3)13-6-14-27-18-11-9-16(10-12-18)20-23-15-17-7-4-5-8-19(17)24-20;/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24);1H
InChIKeyXCNDDDHSOMFUFZ-UHFFFAOYSA-N
XLogP4.84
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride with MolForge

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Related Compounds

methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate
CID 59138116
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
methyl 2,2-dimethyl-6-[(4-phenyl-2-pyridinyl)oxy]hexanoate
CID 18987297
methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate
CID 21280339
[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate
CID 70857125
methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146593777
2-methyl-2-(methylamino)-5-phenoxypentan-1-ol
CID 64803953

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride?
The IUPAC name of methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride (CID 117069078) is methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride.
What is the SMILES notation for methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride?
The canonical SMILES for methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride is COC(=O)C(C)(C)CCCOc1ccc(C2=NCc3ccccc3N2)cc1.Cl.
What is the InChIKey of methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride?
The InChIKey is XCNDDDHSOMFUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c1-22(2,21(25)26-3)13-6-14-27-18-11-9-16(10-12-18)20-23-15-17-7-4-5-8-19(17)24-20;/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24);1H.
What are the key properties of methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride?
methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(1,4-dihydroquinazolin-2-yl)phenoxy]-2,2-dimethylpentanoate;hydrochloride is sourced from PubChem (CID 117069078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).