4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid

C27H23BrIN3O4 — CID 126332115

IUPAC4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1
InChIInChI=1S/C27H23BrIN3O4/c1-3-16(2)25-31-23-10-9-20(28)13-21(23)26(33)32(25)30-14-18-6-11-24(22(29)12-18)36-15-17-4-7-19(8-5-17)27(34)35/h4-14,16H,3,15H2,1-2H3,(H,34,35)/t16-/m0/s1
InChIKeyDVUOSBQPPUZXJK-INIZCTEOSA-N
MW660.31 g/mol
LogP6.44
Rot. Bonds8

About 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid

4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 126332115) has the molecular formula C27H23BrIN3O4 and a molecular weight of 660.31 g/mol. Its IUPAC name is 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
PubChem CID126332115
Molecular FormulaC27H23BrIN3O4
Molecular Weight660.31 g/mol
Exact Mass658.99
IUPAC Name4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1
InChIInChI=1S/C27H23BrIN3O4/c1-3-16(2)25-31-23-10-9-20(28)13-21(23)26(33)32(25)30-14-18-6-11-24(22(29)12-18)36-15-17-4-7-19(8-5-17)27(34)35/h4-14,16H,3,15H2,1-2H3,(H,34,35)/t16-/m0/s1
InChIKeyDVUOSBQPPUZXJK-INIZCTEOSA-N
XLogP6.44
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.31
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126337170
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126320688
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126315884
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126322701
4-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126309908
2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid
CID 126322575
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331271
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126325052
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126325292
4-[[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126332960
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126323039

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid (CID 126332115) is 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1.
What is the InChIKey of 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid?
The InChIKey is DVUOSBQPPUZXJK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23BrIN3O4/c1-3-16(2)25-31-23-10-9-20(28)13-21(23)26(33)32(25)30-14-18-6-11-24(22(29)12-18)36-15-17-4-7-19(8-5-17)27(34)35/h4-14,16H,3,15H2,1-2H3,(H,34,35)/t16-/m0/s1.
What are the key properties of 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid?
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 660.31 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126332115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).