tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate

C33H39ClFN3O7 — CID 54432608

IUPACtert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(CCOc1cc(Cl)cc(C(=O)N(CCOCC2COC(C)(C)O2)c2ccc(F)cc2)c1)c1ccncc1
InChIInChI=1S/C33H39ClFN3O7/c1-32(2,3)45-31(40)38(27-10-12-36-13-11-27)15-17-42-28-19-23(18-24(34)20-28)30(39)37(26-8-6-25(35)7-9-26)14-16-41-21-29-22-43-33(4,5)44-29/h6-13,18-20,29H,14-17,21-22H2,1-5H3
InChIKeyWIODXAOAABGVMP-UHFFFAOYSA-N
MW644.14 g/mol
LogP6.51
Rot. Bonds12

About tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate

tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate (PubChem CID 54432608) has the molecular formula C33H39ClFN3O7 and a molecular weight of 644.14 g/mol. Its IUPAC name is tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate
PubChem CID54432608
Molecular FormulaC33H39ClFN3O7
Molecular Weight644.14 g/mol
Exact Mass643.25
IUPAC Nametert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(CCOc1cc(Cl)cc(C(=O)N(CCOCC2COC(C)(C)O2)c2ccc(F)cc2)c1)c1ccncc1
InChIInChI=1S/C33H39ClFN3O7/c1-32(2,3)45-31(40)38(27-10-12-36-13-11-27)15-17-42-28-19-23(18-24(34)20-28)30(39)37(26-8-6-25(35)7-9-26)14-16-41-21-29-22-43-33(4,5)44-29/h6-13,18-20,29H,14-17,21-22H2,1-5H3
InChIKeyWIODXAOAABGVMP-UHFFFAOYSA-N
XLogP6.51
TPSA99.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.14
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate (CID 54432608) is tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate is CC(C)(C)OC(=O)N(CCOc1cc(Cl)cc(C(=O)N(CCOCC2COC(C)(C)O2)c2ccc(F)cc2)c1)c1ccncc1.
What is the InChIKey of tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate?
The InChIKey is WIODXAOAABGVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN3O7/c1-32(2,3)45-31(40)38(27-10-12-36-13-11-27)15-17-42-28-19-23(18-24(34)20-28)30(39)37(26-8-6-25(35)7-9-26)14-16-41-21-29-22-43-33(4,5)44-29/h6-13,18-20,29H,14-17,21-22H2,1-5H3.
What are the key properties of tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate?
tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate has a molecular weight of 644.14 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate is sourced from PubChem (CID 54432608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).