ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate

C30H35N3O5 — CID 126313779

IUPACethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
SMILESC=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OCC
InChIInChI=1S/C30H35N3O5/c1-5-12-23-17-21(18-26(36-4)27(23)38-20(3)30(35)37-6-2)19-31-33-28(22-13-8-7-9-14-22)32-25-16-11-10-15-24(25)29(33)34/h5,10-11,15-20,22H,1,6-9,12-14H2,2-4H3/t20-/m1/s1
InChIKeyVRWRNUYJWNFNRS-HXUWFJFHSA-N
MW517.63 g/mol
LogP5.39
Rot. Bonds10

About ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate

ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate (PubChem CID 126313779) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
PubChem CID126313779
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Nameethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
SMILESC=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OCC
InChIInChI=1S/C30H35N3O5/c1-5-12-23-17-21(18-26(36-4)27(23)38-20(3)30(35)37-6-2)19-31-33-28(22-13-8-7-9-14-22)32-25-16-11-10-15-24(25)29(33)34/h5,10-11,15-20,22H,1,6-9,12-14H2,2-4H3/t20-/m1/s1
InChIKeyVRWRNUYJWNFNRS-HXUWFJFHSA-N
XLogP5.39
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate
CID 126405194
ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126318472
ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126313511
2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126305129
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126308732
2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126298473
2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126309865
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126342598
ethyl (2R)-2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126314115
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126314048

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate (CID 126313779) is ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate?
The InChIKey is VRWRNUYJWNFNRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-5-12-23-17-21(18-26(36-4)27(23)38-20(3)30(35)37-6-2)19-31-33-28(22-13-8-7-9-14-22)32-25-16-11-10-15-24(25)29(33)34/h5,10-11,15-20,22H,1,6-9,12-14H2,2-4H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate?
ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate has a molecular weight of 517.63 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126313779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).