methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate

C42H43FO6 — CID 57025759

IUPACmethyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate
SMILESCCCc1c(C(=O)OC)ccc(OCCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)c1Oc1ccccc1
InChIInChI=1S/C42H43FO6/c1-4-14-35-36(42(44)45-3)23-24-38(41(35)49-34-17-10-7-11-18-34)46-25-12-13-26-47-39-28-40(48-29-30-15-8-6-9-16-30)37(27-31(39)5-2)32-19-21-33(43)22-20-32/h6-11,15-24,27-28H,4-5,12-14,25-26,29H2,1-3H3
InChIKeyHIQCALWDNLFYGY-UHFFFAOYSA-N
MW662.80 g/mol
LogP10.40
Rot. Bonds17

About methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate

methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate (PubChem CID 57025759) has the molecular formula C42H43FO6 and a molecular weight of 662.80 g/mol. Its IUPAC name is methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate
PubChem CID57025759
Molecular FormulaC42H43FO6
Molecular Weight662.80 g/mol
Exact Mass662.30
IUPAC Namemethyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate
SMILESCCCc1c(C(=O)OC)ccc(OCCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)c1Oc1ccccc1
InChIInChI=1S/C42H43FO6/c1-4-14-35-36(42(44)45-3)23-24-38(41(35)49-34-17-10-7-11-18-34)46-25-12-13-26-47-39-28-40(48-29-30-15-8-6-9-16-30)37(27-31(39)5-2)32-19-21-33(43)22-20-32/h6-11,15-24,27-28H,4-5,12-14,25-26,29H2,1-3H3
InChIKeyHIQCALWDNLFYGY-UHFFFAOYSA-N
XLogP10.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate?
The IUPAC name of methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate (CID 57025759) is methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate?
The canonical SMILES for methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate is CCCc1c(C(=O)OC)ccc(OCCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)c1Oc1ccccc1.
What is the InChIKey of methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate?
The InChIKey is HIQCALWDNLFYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FO6/c1-4-14-35-36(42(44)45-3)23-24-38(41(35)49-34-17-10-7-11-18-34)46-25-12-13-26-47-39-28-40(48-29-30-15-8-6-9-16-30)37(27-31(39)5-2)32-19-21-33(43)22-20-32/h6-11,15-24,27-28H,4-5,12-14,25-26,29H2,1-3H3.
What are the key properties of methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate?
methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate has a molecular weight of 662.80 g/mol, XLogP of 10.40, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]butoxy]-3-phenoxy-2-propylbenzoate is sourced from PubChem (CID 57025759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).