methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C29H36FNO8 — CID 4048900

IUPACmethyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCOC1OC(C(=O)NCc2ccc(F)cc2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO
InChIInChI=1S/C29H36FNO8/c1-3-38-29-24(12-14-36-16-17-37-15-13-32)25(21-6-8-22(9-7-21)28(34)35-2)18-26(39-29)27(33)31-19-20-4-10-23(30)11-5-20/h4-11,18,24-25,29,32H,3,12-17,19H2,1-2H3,(H,31,33)
InChIKeyAIIHLZDDLISWKO-UHFFFAOYSA-N
MW545.60 g/mol
LogP3.32
Rot. Bonds15

About methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 4048900) has the molecular formula C29H36FNO8 and a molecular weight of 545.60 g/mol. Its IUPAC name is methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID4048900
Molecular FormulaC29H36FNO8
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC Namemethyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCOC1OC(C(=O)NCc2ccc(F)cc2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO
InChIInChI=1S/C29H36FNO8/c1-3-38-29-24(12-14-36-16-17-37-15-13-32)25(21-6-8-22(9-7-21)28(34)35-2)18-26(39-29)27(33)31-19-20-4-10-23(30)11-5-20/h4-11,18,24-25,29,32H,3,12-17,19H2,1-2H3,(H,31,33)
InChIKeyAIIHLZDDLISWKO-UHFFFAOYSA-N
XLogP3.32
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 4048900) is methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCOC1OC(C(=O)NCc2ccc(F)cc2)=CC(c2ccc(C(=O)OC)cc2)C1CCOCCOCCO.
What is the InChIKey of methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is AIIHLZDDLISWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO8/c1-3-38-29-24(12-14-36-16-17-37-15-13-32)25(21-6-8-22(9-7-21)28(34)35-2)18-26(39-29)27(33)31-19-20-4-10-23(30)11-5-20/h4-11,18,24-25,29,32H,3,12-17,19H2,1-2H3,(H,31,33).
What are the key properties of methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 545.60 g/mol, XLogP of 3.32, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-ethoxy-6-[(4-fluorophenyl)methylcarbamoyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 4048900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).