methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate

C27H29BrClN3O5 — CID 126303553

IUPACmethyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)OC
InChIInChI=1S/C27H29BrClN3O5/c1-4-36-21-14-18(22(28)23(29)24(21)37-16(2)27(34)35-3)15-30-32-25(17-10-6-5-7-11-17)31-20-13-9-8-12-19(20)26(32)33/h8-9,12-17H,4-7,10-11H2,1-3H3/t16-/m0/s1
InChIKeyWLCYCVGDFRIFKP-INIZCTEOSA-N
MW590.90 g/mol
LogP6.08
Rot. Bonds8

About methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate

methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate (PubChem CID 126303553) has the molecular formula C27H29BrClN3O5 and a molecular weight of 590.90 g/mol. Its IUPAC name is methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
PubChem CID126303553
Molecular FormulaC27H29BrClN3O5
Molecular Weight590.90 g/mol
Exact Mass589.10
IUPAC Namemethyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)OC
InChIInChI=1S/C27H29BrClN3O5/c1-4-36-21-14-18(22(28)23(29)24(21)37-16(2)27(34)35-3)15-30-32-25(17-10-6-5-7-11-17)31-20-13-9-8-12-19(20)26(32)33/h8-9,12-17H,4-7,10-11H2,1-3H3/t16-/m0/s1
InChIKeyWLCYCVGDFRIFKP-INIZCTEOSA-N
XLogP6.08
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126334013
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126303224
methyl (2R)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126290037
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126332014
3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137090029
methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126304780
2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126302076
ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126313511
2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126285445
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate (CID 126303553) is methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The InChIKey is WLCYCVGDFRIFKP-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29BrClN3O5/c1-4-36-21-14-18(22(28)23(29)24(21)37-16(2)27(34)35-3)15-30-32-25(17-10-6-5-7-11-17)31-20-13-9-8-12-19(20)26(32)33/h8-9,12-17H,4-7,10-11H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate has a molecular weight of 590.90 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126303553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).