ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C26H27Cl2N3O4 — CID 126313511

IUPACethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C26H27Cl2N3O4/c1-3-34-26(33)16(2)35-23-20(27)13-17(14-21(23)28)15-29-31-24(18-9-5-4-6-10-18)30-22-12-8-7-11-19(22)25(31)32/h7-8,11-16,18H,3-6,9-10H2,1-2H3/t16-/m1/s1
InChIKeyUOXQYZZIIPSWQK-MRXNPFEDSA-N
MW516.43 g/mol
LogP5.96
Rot. Bonds7

About ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126313511) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126313511
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC Nameethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C26H27Cl2N3O4/c1-3-34-26(33)16(2)35-23-20(27)13-17(14-21(23)28)15-29-31-24(18-9-5-4-6-10-18)30-22-12-8-7-11-19(22)25(31)32/h7-8,11-16,18H,3-6,9-10H2,1-2H3/t16-/m1/s1
InChIKeyUOXQYZZIIPSWQK-MRXNPFEDSA-N
XLogP5.96
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate with MolForge

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Related Compounds

ethyl (2R)-2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126314115
ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126308732
ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
CID 126313779
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126342862
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126285471
methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126334013
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126312018
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 ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126313511) is ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is UOXQYZZIIPSWQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4/c1-3-34-26(33)16(2)35-23-20(27)13-17(14-21(23)28)15-29-31-24(18-9-5-4-6-10-18)30-22-12-8-7-11-19(22)25(31)32/h7-8,11-16,18H,3-6,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 516.43 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126313511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).