CID 161071663

C91H101BF4N5O11 — CID 161071663

IUPAC—
SMILESC.COC(=O)CN(CCc1ccc(OCc2cccc(F)c2)c(OC)c1)Cc1ccccc1.COc1cc(CCN(CC(N)=O)Cc2ccccc2)ccc1OCc1cccc(F)c1.COc1cc(CCN)ccc1OCc1cccc(F)c1.COc1cc(CCNCc2ccccc2)ccc1OCc1cccc(F)c1.[B]
InChIInChI=1S/C26H28FNO4.C25H27FN2O3.C23H24FNO2.C16H18FNO2.CH4.B/c1-30-25-16-20(11-12-24(25)32-19-22-9-6-10-23(27)15-22)13-14-28(18-26(29)31-2)17-21-7-4-3-5-8-21;1-30-24-15-19(10-11-23(24)31-18-21-8-5-9-22(26)14-21)12-13-28(17-25(27)29)16-20-6-3-2-4-7-20;1-26-23-15-18(12-13-25-16-19-6-3-2-4-7-19)10-11-22(23)27-17-20-8-5-9-21(24)14-20;1-19-16-10-12(7-8-18)5-6-15(16)20-11-13-3-2-4-14(17)9-13;;/h3-12,15-16H,13-14,17-19H2,1-2H3;2-11,14-15H,12-13,16-18H2,1H3,(H2,27,29);2-11,14-15,25H,12-13,16-17H2,1H3;2-6,9-10H,7-8,11,18H2,1H3;1H4;
InChIKeyHIYBHZDUZDJOMA-UHFFFAOYSA-N
MW1527.64 g/mol
LogP16.49
Rot. Bonds37

About CID 161071663

CID 161071663 (PubChem CID 161071663) has the molecular formula C91H101BF4N5O11 and a molecular weight of 1527.64 g/mol.

Molecular Properties

Compound NameCID 161071663
PubChem CID161071663
Molecular FormulaC91H101BF4N5O11
Molecular Weight1527.64 g/mol
Exact Mass1526.75
IUPAC Name—
SMILESC.COC(=O)CN(CCc1ccc(OCc2cccc(F)c2)c(OC)c1)Cc1ccccc1.COc1cc(CCN(CC(N)=O)Cc2ccccc2)ccc1OCc1cccc(F)c1.COc1cc(CCN)ccc1OCc1cccc(F)c1.COc1cc(CCNCc2ccccc2)ccc1OCc1cccc(F)c1.[B]
InChIInChI=1S/C26H28FNO4.C25H27FN2O3.C23H24FNO2.C16H18FNO2.CH4.B/c1-30-25-16-20(11-12-24(25)32-19-22-9-6-10-23(27)15-22)13-14-28(18-26(29)31-2)17-21-7-4-3-5-8-21;1-30-24-15-19(10-11-23(24)31-18-21-8-5-9-22(26)14-21)12-13-28(17-25(27)29)16-20-6-3-2-4-7-20;1-26-23-15-18(12-13-25-16-19-6-3-2-4-7-19)10-11-22(23)27-17-20-8-5-9-21(24)14-20;1-19-16-10-12(7-8-18)5-6-15(16)20-11-13-3-2-4-14(17)9-13;;/h3-12,15-16H,13-14,17-19H2,1-2H3;2-11,14-15H,12-13,16-18H2,1H3,(H2,27,29);2-11,14-15,25H,12-13,16-17H2,1H3;2-6,9-10H,7-8,11,18H2,1H3;1H4;
InChIKeyHIYBHZDUZDJOMA-UHFFFAOYSA-N
XLogP16.49
TPSA187.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.64
LogP ≤ 516.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]propanoate
CID 59596823
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-N-methylacetamide
CID 59596835
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CID 66591165
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl-(furan-3-ylmethyl)amino]-N-methylacetamide;hydrochloride
CID 66591709
N-ethyl-2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 119109393
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 66591901
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017

Frequently Asked Questions

What is the IUPAC name of CID 161071663?
The IUPAC name of CID 161071663 (CID 161071663) is not available.
What is the SMILES notation for CID 161071663?
The canonical SMILES for CID 161071663 is C.COC(=O)CN(CCc1ccc(OCc2cccc(F)c2)c(OC)c1)Cc1ccccc1.COc1cc(CCN(CC(N)=O)Cc2ccccc2)ccc1OCc1cccc(F)c1.COc1cc(CCN)ccc1OCc1cccc(F)c1.COc1cc(CCNCc2ccccc2)ccc1OCc1cccc(F)c1.[B].
What is the InChIKey of CID 161071663?
The InChIKey is HIYBHZDUZDJOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4.C25H27FN2O3.C23H24FNO2.C16H18FNO2.CH4.B/c1-30-25-16-20(11-12-24(25)32-19-22-9-6-10-23(27)15-22)13-14-28(18-26(29)31-2)17-21-7-4-3-5-8-21;1-30-24-15-19(10-11-23(24)31-18-21-8-5-9-22(26)14-21)12-13-28(17-25(27)29)16-20-6-3-2-4-7-20;1-26-23-15-18(12-13-25-16-19-6-3-2-4-7-19)10-11-22(23)27-17-20-8-5-9-21(24)14-20;1-19-16-10-12(7-8-18)5-6-15(16)20-11-13-3-2-4-14(17)9-13;;/h3-12,15-16H,13-14,17-19H2,1-2H3;2-11,14-15H,12-13,16-18H2,1H3,(H2,27,29);2-11,14-15,25H,12-13,16-17H2,1H3;2-6,9-10H,7-8,11,18H2,1H3;1H4;.
What are the key properties of CID 161071663?
CID 161071663 has a molecular weight of 1527.64 g/mol, XLogP of 16.49, 37 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161071663 is sourced from PubChem (CID 161071663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).