methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate

C24H22ClNO5 — CID 54735525

IUPACmethyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(O)=C2/C(=O)N(C)C3(C)CC2c2cc(Cl)ccc2O3)cc1
InChIInChI=1S/C24H22ClNO5/c1-24-13-18(17-12-16(25)9-11-20(17)31-24)21(22(28)26(24)2)19(27)10-6-14-4-7-15(8-5-14)23(29)30-3/h4-12,18,27H,13H2,1-3H3/b10-6+,21-19-
InChIKeyBMSGYCYJGABFCM-PONLHPBNSA-N
MW439.90 g/mol
LogP4.71
Rot. Bonds3

About methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate

methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate (PubChem CID 54735525) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate
PubChem CID54735525
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Namemethyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(O)=C2/C(=O)N(C)C3(C)CC2c2cc(Cl)ccc2O3)cc1
InChIInChI=1S/C24H22ClNO5/c1-24-13-18(17-12-16(25)9-11-20(17)31-24)21(22(28)26(24)2)19(27)10-6-14-4-7-15(8-5-14)23(29)30-3/h4-12,18,27H,13H2,1-3H3/b10-6+,21-19-
InChIKeyBMSGYCYJGABFCM-PONLHPBNSA-N
XLogP4.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate (CID 54735525) is methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(O)=C2/C(=O)N(C)C3(C)CC2c2cc(Cl)ccc2O3)cc1.
What is the InChIKey of methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate?
The InChIKey is BMSGYCYJGABFCM-PONLHPBNSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-24-13-18(17-12-16(25)9-11-20(17)31-24)21(22(28)26(24)2)19(27)10-6-14-4-7-15(8-5-14)23(29)30-3/h4-12,18,27H,13H2,1-3H3/b10-6+,21-19-.
What are the key properties of methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate?
methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate has a molecular weight of 439.90 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,3Z)-3-(4-chloro-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-ylidene)-3-hydroxyprop-1-enyl]benzoate is sourced from PubChem (CID 54735525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).