[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate

C23H21BrClN3O3 — CID 126285471

IUPAC[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C23H21BrClN3O3/c1-14(29)31-21-18(24)11-15(12-19(21)25)13-26-28-22(16-7-3-2-4-8-16)27-20-10-6-5-9-17(20)23(28)30/h5-6,9-13,16H,2-4,7-8H2,1H3
InChIKeyHAYXGBYBSMKWPU-UHFFFAOYSA-N
MW502.80 g/mol
LogP5.67
Rot. Bonds4

About [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate

[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate (PubChem CID 126285471) has the molecular formula C23H21BrClN3O3 and a molecular weight of 502.80 g/mol. Its IUPAC name is [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
PubChem CID126285471
Molecular FormulaC23H21BrClN3O3
Molecular Weight502.80 g/mol
Exact Mass501.05
IUPAC Name[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C23H21BrClN3O3/c1-14(29)31-21-18(24)11-15(12-19(21)25)13-26-28-22(16-7-3-2-4-8-16)27-20-10-6-5-9-17(20)23(28)30/h5-6,9-13,16H,2-4,7-8H2,1H3
InChIKeyHAYXGBYBSMKWPU-UHFFFAOYSA-N
XLogP5.67
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311682
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126289813
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126288789
3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302100
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126302744
[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
CID 126305785
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126312018
ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126313511
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
2-cyclohexyl-3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294015

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate?
The IUPAC name of [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate (CID 126285471) is [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate?
The canonical SMILES for [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate is CC(=O)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br.
What is the InChIKey of [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate?
The InChIKey is HAYXGBYBSMKWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O3/c1-14(29)31-21-18(24)11-15(12-19(21)25)13-26-28-22(16-7-3-2-4-8-16)27-20-10-6-5-9-17(20)23(28)30/h5-6,9-13,16H,2-4,7-8H2,1H3.
What are the key properties of [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate?
[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate has a molecular weight of 502.80 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 126285471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).