[6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate

C34H43F2NO4 — CID 19742548

IUPAC[6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(CCc2ccc(OC(=O)c3ccc(OCCCCCCC)c(F)c3F)cn2)cc1
InChIInChI=1S/C34H43F2NO4/c1-3-5-7-9-11-23-39-28-18-14-26(15-19-28)13-16-27-17-20-29(25-37-27)41-34(38)30-21-22-31(33(36)32(30)35)40-24-12-10-8-6-4-2/h14-15,17-22,25H,3-13,16,23-24H2,1-2H3
InChIKeyRXZIKIBWRTZEHG-UHFFFAOYSA-N
MW567.72 g/mol
LogP9.06
Rot. Bonds19

About [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate

[6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate (PubChem CID 19742548) has the molecular formula C34H43F2NO4 and a molecular weight of 567.72 g/mol. Its IUPAC name is [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate.

Molecular Properties

Compound Name[6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate
PubChem CID19742548
Molecular FormulaC34H43F2NO4
Molecular Weight567.72 g/mol
Exact Mass567.32
IUPAC Name[6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(CCc2ccc(OC(=O)c3ccc(OCCCCCCC)c(F)c3F)cn2)cc1
InChIInChI=1S/C34H43F2NO4/c1-3-5-7-9-11-23-39-28-18-14-26(15-19-28)13-16-27-17-20-29(25-37-27)41-34(38)30-21-22-31(33(36)32(30)35)40-24-12-10-8-6-4-2/h14-15,17-22,25H,3-13,16,23-24H2,1-2H3
InChIKeyRXZIKIBWRTZEHG-UHFFFAOYSA-N
XLogP9.06
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate?
The IUPAC name of [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate (CID 19742548) is [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate.
What is the SMILES notation for [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate?
The canonical SMILES for [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate is CCCCCCCOc1ccc(CCc2ccc(OC(=O)c3ccc(OCCCCCCC)c(F)c3F)cn2)cc1.
What is the InChIKey of [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate?
The InChIKey is RXZIKIBWRTZEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2NO4/c1-3-5-7-9-11-23-39-28-18-14-26(15-19-28)13-16-27-17-20-29(25-37-27)41-34(38)30-21-22-31(33(36)32(30)35)40-24-12-10-8-6-4-2/h14-15,17-22,25H,3-13,16,23-24H2,1-2H3.
What are the key properties of [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate?
[6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate has a molecular weight of 567.72 g/mol, XLogP of 9.06, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate is sourced from PubChem (CID 19742548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).