2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid

C28H27N3O5 — CID 27046549

IUPAC2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
SMILESCc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2/N=C\c2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C28H27N3O5/c1-18(2)22-13-8-19(3)14-25(22)36-16-26-30-24-7-5-4-6-23(24)28(34)31(26)29-15-20-9-11-21(12-10-20)35-17-27(32)33/h4-15,18H,16-17H2,1-3H3,(H,32,33)/b29-15-
InChIKeySTNFRPCJTZFITO-FDVSRXAVSA-N
MW485.54 g/mol
LogP4.75
Rot. Bonds9

About 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid

2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 27046549) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
PubChem CID27046549
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
SMILESCc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2/N=C\c2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C28H27N3O5/c1-18(2)22-13-8-19(3)14-25(22)36-16-26-30-24-7-5-4-6-23(24)28(34)31(26)29-15-20-9-11-21(12-10-20)35-17-27(32)33/h4-15,18H,16-17H2,1-3H3,(H,32,33)/b29-15-
InChIKeySTNFRPCJTZFITO-FDVSRXAVSA-N
XLogP4.75
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid with MolForge

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Related Compounds

3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 1388574
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 6863529
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6142910
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126332392
3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126288152
propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126288901
2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126280140
2-phenyl-3-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 71566728
propan-2-yl 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126291456
3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135549874
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 136877458
3-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126293624

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (CID 27046549) is 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2/N=C\c2ccc(OCC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The InChIKey is STNFRPCJTZFITO-FDVSRXAVSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18(2)22-13-8-19(3)14-25(22)36-16-26-30-24-7-5-4-6-23(24)28(34)31(26)29-15-20-9-11-21(12-10-20)35-17-27(32)33/h4-15,18H,16-17H2,1-3H3,(H,32,33)/b29-15-.
What are the key properties of 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 485.54 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 27046549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).