tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate

C36H43FN2O4 — CID 177266511

IUPACtert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCCCCOc1ccc2c(c1)CCC(c1ccccc1F)=C2c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C36H43FN2O4/c1-6-7-22-42-27-14-17-28-25(23-27)12-15-30(29-10-8-9-11-32(29)37)34(28)31-16-13-26(24-33(31)41-5)38-18-20-39(21-19-38)35(40)43-36(2,3)4/h8-11,13-14,16-17,23-24H,6-7,12,15,18-22H2,1-5H3
InChIKeyUCGORIZZJMFJFS-UHFFFAOYSA-N
MW586.75 g/mol
LogP7.98
Rot. Bonds8

About tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 177266511) has the molecular formula C36H43FN2O4 and a molecular weight of 586.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
PubChem CID177266511
Molecular FormulaC36H43FN2O4
Molecular Weight586.75 g/mol
Exact Mass586.32
IUPAC Nametert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCCCCOc1ccc2c(c1)CCC(c1ccccc1F)=C2c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C36H43FN2O4/c1-6-7-22-42-27-14-17-28-25(23-27)12-15-30(29-10-8-9-11-32(29)37)34(28)31-16-13-26(24-33(31)41-5)38-18-20-39(21-19-38)35(40)43-36(2,3)4/h8-11,13-14,16-17,23-24H,6-7,12,15,18-22H2,1-5H3
InChIKeyUCGORIZZJMFJFS-UHFFFAOYSA-N
XLogP7.98
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate (CID 177266511) is tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate is CCCCOc1ccc2c(c1)CCC(c1ccccc1F)=C2c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is UCGORIZZJMFJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN2O4/c1-6-7-22-42-27-14-17-28-25(23-27)12-15-30(29-10-8-9-11-32(29)37)34(28)31-16-13-26(24-33(31)41-5)38-18-20-39(21-19-38)35(40)43-36(2,3)4/h8-11,13-14,16-17,23-24H,6-7,12,15,18-22H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 586.75 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 177266511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).