4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline

C37H30F3NO2 — CID 59227591

IUPAC4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline
SMILESCOc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2ccccc2CC4)cc1
InChIInChI=1S/C37H30F3NO2/c1-41(2)27-14-9-24(10-15-27)36(25-11-16-28(42-3)17-12-25)21-20-32-30-18-8-23-6-4-5-7-29(23)34(30)31-19-13-26(37(38,39)40)22-33(31)35(32)43-36/h4-7,9-17,19-22H,8,18H2,1-3H3
InChIKeyDWDGTOUZVFVZMN-UHFFFAOYSA-N
MW577.65 g/mol
LogP9.05
Rot. Bonds4

About 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline

4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline (PubChem CID 59227591) has the molecular formula C37H30F3NO2 and a molecular weight of 577.65 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline
PubChem CID59227591
Molecular FormulaC37H30F3NO2
Molecular Weight577.65 g/mol
Exact Mass577.22
IUPAC Name4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline
SMILESCOc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2ccccc2CC4)cc1
InChIInChI=1S/C37H30F3NO2/c1-41(2)27-14-9-24(10-15-27)36(25-11-16-28(42-3)17-12-25)21-20-32-30-18-8-23-6-4-5-7-29(23)34(30)31-19-13-26(37(38,39)40)22-33(31)35(32)43-36/h4-7,9-17,19-22H,8,18H2,1-3H3
InChIKeyDWDGTOUZVFVZMN-UHFFFAOYSA-N
XLogP9.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline (CID 59227591) is 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline is COc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2ccccc2CC4)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline?
The InChIKey is DWDGTOUZVFVZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3NO2/c1-41(2)27-14-9-24(10-15-27)36(25-11-16-28(42-3)17-12-25)21-20-32-30-18-8-23-6-4-5-7-29(23)34(30)31-19-13-26(37(38,39)40)22-33(31)35(32)43-36/h4-7,9-17,19-22H,8,18H2,1-3H3.
What are the key properties of 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline?
4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline has a molecular weight of 577.65 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-10-(trifluoromethyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 59227591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).