6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H41FN2O3 — CID 77155237

IUPAC6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCNCC3CCC3)c(F)c2)c1
InChIInChI=1S/C33H41FN2O3/c1-38-29-12-13-30(27-9-8-26-20-28(37)11-10-25(26)19-27)32(21-29)36-15-3-6-23-7-14-33(31(34)18-23)39-17-16-35-22-24-4-2-5-24/h7,10-14,18,20-21,24,27,35-37H,2-6,8-9,15-17,19,22H2,1H3
InChIKeyLYBCXLVZYKBXIX-UHFFFAOYSA-N
MW532.70 g/mol
LogP6.63
Rot. Bonds13

About 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 77155237) has the molecular formula C33H41FN2O3 and a molecular weight of 532.70 g/mol. Its IUPAC name is 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID77155237
Molecular FormulaC33H41FN2O3
Molecular Weight532.70 g/mol
Exact Mass532.31
IUPAC Name6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCNCC3CCC3)c(F)c2)c1
InChIInChI=1S/C33H41FN2O3/c1-38-29-12-13-30(27-9-8-26-20-28(37)11-10-25(26)19-27)32(21-29)36-15-3-6-23-7-14-33(31(34)18-23)39-17-16-35-22-24-4-2-5-24/h7,10-14,18,20-21,24,27,35-37H,2-6,8-9,15-17,19,22H2,1H3
InChIKeyLYBCXLVZYKBXIX-UHFFFAOYSA-N
XLogP6.63
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 56.63
H-Bond Donors ≤ 53
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-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 77155237) is 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCCNCC3CCC3)c(F)c2)c1.
What is the InChIKey of 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is LYBCXLVZYKBXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O3/c1-38-29-12-13-30(27-9-8-26-20-28(37)11-10-25(26)19-27)32(21-29)36-15-3-6-23-7-14-33(31(34)18-23)39-17-16-35-22-24-4-2-5-24/h7,10-14,18,20-21,24,27,35-37H,2-6,8-9,15-17,19,22H2,1H3.
What are the key properties of 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 532.70 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[4-[2-(cyclobutylmethylamino)ethoxy]-3-fluorophenyl]propylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 77155237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).