prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate

C29H38ClF3O5 — CID 143895199

IUPACprop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCC/C=C\C[C@@H]1C(COCc2cccc(C(F)(F)F)c2)[C@H](OC2CCCCO2)C[C@H]1Cl
InChIInChI=1S/C29H38ClF3O5/c1-2-15-36-27(34)13-6-4-3-5-12-23-24(26(18-25(23)30)38-28-14-7-8-16-37-28)20-35-19-21-10-9-11-22(17-21)29(31,32)33/h2-3,5,9-11,17,23-26,28H,1,4,6-8,12-16,18-20H2/b5-3-/t23-,24?,25-,26-,28?/m1/s1
InChIKeyBJDNTJQYDUBSBA-HDMWZNBHSA-N
MW559.07 g/mol
LogP7.22
Rot. Bonds14

About prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate

prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate (PubChem CID 143895199) has the molecular formula C29H38ClF3O5 and a molecular weight of 559.07 g/mol. Its IUPAC name is prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate
PubChem CID143895199
Molecular FormulaC29H38ClF3O5
Molecular Weight559.07 g/mol
Exact Mass558.24
IUPAC Nameprop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate
SMILESC=CCOC(=O)CCC/C=C\C[C@@H]1C(COCc2cccc(C(F)(F)F)c2)[C@H](OC2CCCCO2)C[C@H]1Cl
InChIInChI=1S/C29H38ClF3O5/c1-2-15-36-27(34)13-6-4-3-5-12-23-24(26(18-25(23)30)38-28-14-7-8-16-37-28)20-35-19-21-10-9-11-22(17-21)29(31,32)33/h2-3,5,9-11,17,23-26,28H,1,4,6-8,12-16,18-20H2/b5-3-/t23-,24?,25-,26-,28?/m1/s1
InChIKeyBJDNTJQYDUBSBA-HDMWZNBHSA-N
XLogP7.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate?
The IUPAC name of prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate (CID 143895199) is prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate is C=CCOC(=O)CCC/C=C\C[C@@H]1C(COCc2cccc(C(F)(F)F)c2)[C@H](OC2CCCCO2)C[C@H]1Cl.
What is the InChIKey of prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate?
The InChIKey is BJDNTJQYDUBSBA-HDMWZNBHSA-N. The full InChI is InChI=1S/C29H38ClF3O5/c1-2-15-36-27(34)13-6-4-3-5-12-23-24(26(18-25(23)30)38-28-14-7-8-16-37-28)20-35-19-21-10-9-11-22(17-21)29(31,32)33/h2-3,5,9-11,17,23-26,28H,1,4,6-8,12-16,18-20H2/b5-3-/t23-,24?,25-,26-,28?/m1/s1.
What are the key properties of prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate?
prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate has a molecular weight of 559.07 g/mol, XLogP of 7.22, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-7-[(1R,3R,5R)-5-chloro-3-(oxan-2-yloxy)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 143895199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).