methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

C23H26ClFO3 — CID 134613043

IUPACmethyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)C2Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C23H26ClFO3/c1-12-5-7-16(13(2)23(27)28-4)11-17-14(3)22(26)18(21(12)17)9-15-6-8-20(25)19(24)10-15/h6,8,10,12,16,18,21H,2,5,7,9,11H2,1,3-4H3/t12-,16+,18?,21-/m0/s1
InChIKeyJUDDFXWPYCVDCV-SOSDDZCSSA-N
MW404.91 g/mol
LogP5.32
Rot. Bonds4

About methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 134613043) has the molecular formula C23H26ClFO3 and a molecular weight of 404.91 g/mol. Its IUPAC name is methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID134613043
Molecular FormulaC23H26ClFO3
Molecular Weight404.91 g/mol
Exact Mass404.16
IUPAC Namemethyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)C2Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C23H26ClFO3/c1-12-5-7-16(13(2)23(27)28-4)11-17-14(3)22(26)18(21(12)17)9-15-6-8-20(25)19(24)10-15/h6,8,10,12,16,18,21H,2,5,7,9,11H2,1,3-4H3/t12-,16+,18?,21-/m0/s1
InChIKeyJUDDFXWPYCVDCV-SOSDDZCSSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (CID 134613043) is methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)C2Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is JUDDFXWPYCVDCV-SOSDDZCSSA-N. The full InChI is InChI=1S/C23H26ClFO3/c1-12-5-7-16(13(2)23(27)28-4)11-17-14(3)22(26)18(21(12)17)9-15-6-8-20(25)19(24)10-15/h6,8,10,12,16,18,21H,2,5,7,9,11H2,1,3-4H3/t12-,16+,18?,21-/m0/s1.
What are the key properties of methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 404.91 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R,8S,8aR)-1-[(3-chloro-4-fluorophenyl)methyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 134613043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).