(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

C27H29NO5 — CID 54735530

IUPAC(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
SMILESCCOc1ccc(/C=C/C(O)=C2/C(=O)NC34CCCCC3C2c2ccccc2O4)cc1OC
InChIInChI=1S/C27H29NO5/c1-3-32-22-14-12-17(16-23(22)31-2)11-13-20(29)25-24-18-8-4-5-10-21(18)33-27(28-26(25)30)15-7-6-9-19(24)27/h4-5,8,10-14,16,19,24,29H,3,6-7,9,15H2,1-2H3,(H,28,30)/b13-11+,25-20-
InChIKeyMHJMVWUPADBEIL-CWRPQIOQSA-N
MW447.53 g/mol
LogP5.11
Rot. Bonds5

About (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (PubChem CID 54735530) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.

Molecular Properties

Compound Name(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
PubChem CID54735530
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
SMILESCCOc1ccc(/C=C/C(O)=C2/C(=O)NC34CCCCC3C2c2ccccc2O4)cc1OC
InChIInChI=1S/C27H29NO5/c1-3-32-22-14-12-17(16-23(22)31-2)11-13-20(29)25-24-18-8-4-5-10-21(18)33-27(28-26(25)30)15-7-6-9-19(24)27/h4-5,8,10-14,16,19,24,29H,3,6-7,9,15H2,1-2H3,(H,28,30)/b13-11+,25-20-
InChIKeyMHJMVWUPADBEIL-CWRPQIOQSA-N
XLogP5.11
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The IUPAC name of (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (CID 54735530) is (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.
What is the SMILES notation for (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The canonical SMILES for (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is CCOc1ccc(/C=C/C(O)=C2/C(=O)NC34CCCCC3C2c2ccccc2O4)cc1OC.
What is the InChIKey of (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The InChIKey is MHJMVWUPADBEIL-CWRPQIOQSA-N. The full InChI is InChI=1S/C27H29NO5/c1-3-32-22-14-12-17(16-23(22)31-2)11-13-20(29)25-24-18-8-4-5-10-21(18)33-27(28-26(25)30)15-7-6-9-19(24)27/h4-5,8,10-14,16,19,24,29H,3,6-7,9,15H2,1-2H3,(H,28,30)/b13-11+,25-20-.
What are the key properties of (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one has a molecular weight of 447.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is sourced from PubChem (CID 54735530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).