methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate

C22H21ClN2O2 — CID 142278489

IUPACmethyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(c2ncnc3cccc(-c4cccc(Cl)c4)c23)C1
InChIInChI=1S/C22H21ClN2O2/c1-27-22(26)16-7-2-6-15(11-16)21-20-18(14-5-3-8-17(23)12-14)9-4-10-19(20)24-13-25-21/h3-5,8-10,12-13,15-16H,2,6-7,11H2,1H3
InChIKeyFEABBYQLELBXBC-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.40
Rot. Bonds3

About methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate

methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate (PubChem CID 142278489) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate
PubChem CID142278489
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Namemethyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(c2ncnc3cccc(-c4cccc(Cl)c4)c23)C1
InChIInChI=1S/C22H21ClN2O2/c1-27-22(26)16-7-2-6-15(11-16)21-20-18(14-5-3-8-17(23)12-14)9-4-10-19(20)24-13-25-21/h3-5,8-10,12-13,15-16H,2,6-7,11H2,1H3
InChIKeyFEABBYQLELBXBC-UHFFFAOYSA-N
XLogP5.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220226
(3R)-1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220358
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)-methylamino]cyclohexane-1-carboxylate
CID 118319568
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate
CID 156759054
methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 134210579
cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
CID 118336969
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carbaldehyde
CID 142278628
methyl 3-(3-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate
CID 117249264
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide
CID 134220274
methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 108773360
methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate
CID 134211180
cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172590226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate (CID 142278489) is methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(c2ncnc3cccc(-c4cccc(Cl)c4)c23)C1.
What is the InChIKey of methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate?
The InChIKey is FEABBYQLELBXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-27-22(26)16-7-2-6-15(11-16)21-20-18(14-5-3-8-17(23)12-14)9-4-10-19(20)24-13-25-21/h3-5,8-10,12-13,15-16H,2,6-7,11H2,1H3.
What are the key properties of methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate?
methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-chlorophenyl)quinazolin-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142278489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).