(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid

C25H25Br2N3O5 — CID 126319003

IUPAC(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O
InChIInChI=1S/C25H25Br2N3O5/c1-14(25(32)33)35-22-16(10-18(27)12-21(22)34-2)13-28-30-23(15-6-4-3-5-7-15)29-20-9-8-17(26)11-19(20)24(30)31/h8-15H,3-7H2,1-2H3,(H,32,33)/t14-/m1/s1
InChIKeyMVIKOIOTWHRZJR-CQSZACIVSA-N
MW607.30 g/mol
LogP5.71
Rot. Bonds7

About (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid

(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126319003) has the molecular formula C25H25Br2N3O5 and a molecular weight of 607.30 g/mol. Its IUPAC name is (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126319003
Molecular FormulaC25H25Br2N3O5
Molecular Weight607.30 g/mol
Exact Mass605.02
IUPAC Name(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O
InChIInChI=1S/C25H25Br2N3O5/c1-14(25(32)33)35-22-16(10-18(27)12-21(22)34-2)13-28-30-23(15-6-4-3-5-7-15)29-20-9-8-17(26)11-19(20)24(30)31/h8-15H,3-7H2,1-2H3,(H,32,33)/t14-/m1/s1
InChIKeyMVIKOIOTWHRZJR-CQSZACIVSA-N
XLogP5.71
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.30
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326964
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
CID 126340949
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126315810
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid
CID 126326149
(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126340518
(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126341629
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126319916
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323225

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid (CID 126319003) is (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid is COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is MVIKOIOTWHRZJR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25Br2N3O5/c1-14(25(32)33)35-22-16(10-18(27)12-21(22)34-2)13-28-30-23(15-6-4-3-5-7-15)29-20-9-8-17(26)11-19(20)24(30)31/h8-15H,3-7H2,1-2H3,(H,32,33)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid?
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 607.30 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126319003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).