prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate

C30H30ClF3O7 — CID 91055857

IUPACprop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
SMILESC=CCOC(=O)Cc1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(OCOC)c3C(OC)OC)cc2Cl)cc1
InChIInChI=1S/C30H30ClF3O7/c1-5-14-39-26(35)15-19-6-8-20(9-7-19)23-12-11-22(16-25(23)31)40-17-21-10-13-24(30(32,33)34)28(41-18-36-2)27(21)29(37-3)38-4/h5-13,16,29H,1,14-15,17-18H2,2-4H3
InChIKeyIQGGGEKSLBZAAT-UHFFFAOYSA-N
MW595.01 g/mol
LogP7.15
Rot. Bonds14

About prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate

prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate (PubChem CID 91055857) has the molecular formula C30H30ClF3O7 and a molecular weight of 595.01 g/mol. Its IUPAC name is prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
PubChem CID91055857
Molecular FormulaC30H30ClF3O7
Molecular Weight595.01 g/mol
Exact Mass594.16
IUPAC Nameprop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
SMILESC=CCOC(=O)Cc1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(OCOC)c3C(OC)OC)cc2Cl)cc1
InChIInChI=1S/C30H30ClF3O7/c1-5-14-39-26(35)15-19-6-8-20(9-7-19)23-12-11-22(16-25(23)31)40-17-21-10-13-24(30(32,33)34)28(41-18-36-2)27(21)29(37-3)38-4/h5-13,16,29H,1,14-15,17-18H2,2-4H3
InChIKeyIQGGGEKSLBZAAT-UHFFFAOYSA-N
XLogP7.15
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate?
The IUPAC name of prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate (CID 91055857) is prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate.
What is the SMILES notation for prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate?
The canonical SMILES for prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate is C=CCOC(=O)Cc1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(OCOC)c3C(OC)OC)cc2Cl)cc1.
What is the InChIKey of prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate?
The InChIKey is IQGGGEKSLBZAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3O7/c1-5-14-39-26(35)15-19-6-8-20(9-7-19)23-12-11-22(16-25(23)31)40-17-21-10-13-24(30(32,33)34)28(41-18-36-2)27(21)29(37-3)38-4/h5-13,16,29H,1,14-15,17-18H2,2-4H3.
What are the key properties of prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate?
prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate has a molecular weight of 595.01 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate is sourced from PubChem (CID 91055857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).