propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

C26H29N3O4 — CID 126312277

IUPACpropan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-18(2)33-24(30)17-32-21-14-12-19(13-15-21)16-27-29-25(20-8-4-3-5-9-20)28-23-11-7-6-10-22(23)26(29)31/h6-7,10-16,18,20H,3-5,8-9,17H2,1-2H3
InChIKeyPFSWHZVXRRVELY-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.66
Rot. Bonds7

About propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126312277) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126312277
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namepropan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-18(2)33-24(30)17-32-21-14-12-19(13-15-21)16-27-29-25(20-8-4-3-5-9-20)28-23-11-7-6-10-22(23)26(29)31/h6-7,10-16,18,20H,3-5,8-9,17H2,1-2H3
InChIKeyPFSWHZVXRRVELY-UHFFFAOYSA-N
XLogP4.66
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126325646
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126305846
(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126308878
propan-2-yl 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126318958
propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126297754
propan-2-yl 2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126302101
propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126286169
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126288901
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126289077
(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126312277) is propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is PFSWHZVXRRVELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18(2)33-24(30)17-32-21-14-12-19(13-15-21)16-27-29-25(20-8-4-3-5-9-20)28-23-11-7-6-10-22(23)26(29)31/h6-7,10-16,18,20H,3-5,8-9,17H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 447.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126312277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).