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

C27H23BrClN3O4 — CID 126315884

IUPAC4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C27H23BrClN3O4/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
InChIKeyLUKDZNDBBVZLTM-INIZCTEOSA-N
MW568.86 g/mol
LogP6.49
Rot. Bonds8

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

4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid (PubChem CID 126315884) has the molecular formula C27H23BrClN3O4 and a molecular weight of 568.86 g/mol. Its IUPAC name is 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
PubChem CID126315884
Molecular FormulaC27H23BrClN3O4
Molecular Weight568.86 g/mol
Exact Mass567.06
IUPAC Name4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C27H23BrClN3O4/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
InChIKeyLUKDZNDBBVZLTM-INIZCTEOSA-N
XLogP6.49
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126332115
4-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]methyl]benzoic acid
CID 126318557
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126321211
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid
CID 126307472
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126320688
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126307614
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126336635
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126337170
6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307113
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126317282
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126325052
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126322701

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid (CID 126315884) is 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid?
The InChIKey is LUKDZNDBBVZLTM-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23BrClN3O4/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-chlorophenoxy]methyl]benzoic acid?
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid has a molecular weight of 568.86 g/mol, XLogP of 6.49, 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-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126315884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).