(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C24H25N3O4 — CID 126308878

IUPAC(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1)C(=O)O
InChIInChI=1S/C24H25N3O4/c1-16(24(29)30)31-19-13-11-17(12-14-19)15-25-27-22(18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)23(27)28/h5-6,9-16,18H,2-4,7-8H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyFIHMHKIHNRGXQL-MRXNPFEDSA-N
MW419.48 g/mol
LogP4.18
Rot. Bonds6

About (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126308878) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126308878
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1)C(=O)O
InChIInChI=1S/C24H25N3O4/c1-16(24(29)30)31-19-13-11-17(12-14-19)15-25-27-22(18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)23(27)28/h5-6,9-16,18H,2-4,7-8H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyFIHMHKIHNRGXQL-MRXNPFEDSA-N
XLogP4.18
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126285694
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126312277
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126308660
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126289077
methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126285593
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126313511

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126308878) is (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is FIHMHKIHNRGXQL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16(24(29)30)31-19-13-11-17(12-14-19)15-25-27-22(18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)23(27)28/h5-6,9-16,18H,2-4,7-8H2,1H3,(H,29,30)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126308878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).