4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid

C27H22BrClN4O6 — CID 126320464

IUPAC4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22BrClN4O6/c1-3-15(2)25-31-22-9-8-19(28)11-21(22)26(34)32(25)30-13-18-10-20(29)12-23(33(37)38)24(18)39-14-16-4-6-17(7-5-16)27(35)36/h4-13,15H,3,14H2,1-2H3,(H,35,36)/t15-/m1/s1
InChIKeyFQWIBHRBKCTLNO-OAHLLOKOSA-N
MW613.85 g/mol
LogP6.39
Rot. Bonds9

About 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid

4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126320464) has the molecular formula C27H22BrClN4O6 and a molecular weight of 613.85 g/mol. Its IUPAC name is 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
PubChem CID126320464
Molecular FormulaC27H22BrClN4O6
Molecular Weight613.85 g/mol
Exact Mass612.04
IUPAC Name4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22BrClN4O6/c1-3-15(2)25-31-22-9-8-19(28)11-21(22)26(34)32(25)30-13-18-10-20(29)12-23(33(37)38)24(18)39-14-16-4-6-17(7-5-16)27(35)36/h4-13,15H,3,14H2,1-2H3,(H,35,36)/t15-/m1/s1
InChIKeyFQWIBHRBKCTLNO-OAHLLOKOSA-N
XLogP6.39
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.85
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid with MolForge

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Related Compounds

6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126319763
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid
CID 126330247
6-bromo-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309510
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126332415
6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126331850
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126318389
6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289094
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126332163
6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289193
4-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]methyl]benzoic acid
CID 126318557
6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126316516
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126333276

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid (CID 126320464) is 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid?
The InChIKey is FQWIBHRBKCTLNO-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H22BrClN4O6/c1-3-15(2)25-31-22-9-8-19(28)11-21(22)26(34)32(25)30-13-18-10-20(29)12-23(33(37)38)24(18)39-14-16-4-6-17(7-5-16)27(35)36/h4-13,15H,3,14H2,1-2H3,(H,35,36)/t15-/m1/s1.
What are the key properties of 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid?
4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 613.85 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126320464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).