2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid

C30H30ClF3O7 — CID 67119074

IUPAC2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(OCOC)c3C(OC)OC)cc2Cl)cc1
InChIInChI=1S/C30H30ClF3O7/c1-5-6-23(28(35)36)19-9-7-18(8-10-19)22-13-12-21(15-25(22)31)40-16-20-11-14-24(30(32,33)34)27(41-17-37-2)26(20)29(38-3)39-4/h5,7-15,23,29H,1,6,16-17H2,2-4H3,(H,35,36)
InChIKeyGBKSWMMUZXMZTI-UHFFFAOYSA-N
MW595.01 g/mol
LogP7.62
Rot. Bonds14

About 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid

2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid (PubChem CID 67119074) has the molecular formula C30H30ClF3O7 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid
PubChem CID67119074
Molecular FormulaC30H30ClF3O7
Molecular Weight595.01 g/mol
Exact Mass594.16
IUPAC Name2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(OCOC)c3C(OC)OC)cc2Cl)cc1
InChIInChI=1S/C30H30ClF3O7/c1-5-6-23(28(35)36)19-9-7-18(8-10-19)22-13-12-21(15-25(22)31)40-16-20-11-14-24(30(32,33)34)27(41-17-37-2)26(20)29(38-3)39-4/h5,7-15,23,29H,1,6,16-17H2,2-4H3,(H,35,36)
InChIKeyGBKSWMMUZXMZTI-UHFFFAOYSA-N
XLogP7.62
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid?
The IUPAC name of 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid (CID 67119074) is 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid?
The canonical SMILES for 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid is C=CCC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(OCOC)c3C(OC)OC)cc2Cl)cc1.
What is the InChIKey of 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid?
The InChIKey is GBKSWMMUZXMZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3O7/c1-5-6-23(28(35)36)19-9-7-18(8-10-19)22-13-12-21(15-25(22)31)40-16-20-11-14-24(30(32,33)34)27(41-17-37-2)26(20)29(38-3)39-4/h5,7-15,23,29H,1,6,16-17H2,2-4H3,(H,35,36).
What are the key properties of 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid?
2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid has a molecular weight of 595.01 g/mol, XLogP of 7.62, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]pent-4-enoic acid is sourced from PubChem (CID 67119074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).