4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline

C40H35F2NO2 — CID 23574003

IUPAC4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline
SMILESCOc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C4)C1(F)CCCCC1(F)c1ccccc1-3
InChIInChI=1S/C40H35F2NO2/c1-43(2)28-17-15-27(16-18-28)38(26-11-5-4-6-12-26)24-21-32-36-35(30-20-19-29(44-3)25-33(30)37(32)45-38)31-13-7-8-14-34(31)39(41)22-9-10-23-40(36,39)42/h4-8,11-21,24-25H,9-10,22-23H2,1-3H3
InChIKeyQHFWAJUJFMIVMV-UHFFFAOYSA-N
MW599.72 g/mol
LogP9.85
Rot. Bonds4

About 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline

4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline (PubChem CID 23574003) has the molecular formula C40H35F2NO2 and a molecular weight of 599.72 g/mol. Its IUPAC name is 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline
PubChem CID23574003
Molecular FormulaC40H35F2NO2
Molecular Weight599.72 g/mol
Exact Mass599.26
IUPAC Name4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline
SMILESCOc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C4)C1(F)CCCCC1(F)c1ccccc1-3
InChIInChI=1S/C40H35F2NO2/c1-43(2)28-17-15-27(16-18-28)38(26-11-5-4-6-12-26)24-21-32-36-35(30-20-19-29(44-3)25-33(30)37(32)45-38)31-13-7-8-14-34(31)39(41)22-9-10-23-40(36,39)42/h4-8,11-21,24-25H,9-10,22-23H2,1-3H3
InChIKeyQHFWAJUJFMIVMV-UHFFFAOYSA-N
XLogP9.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 59.85
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-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline (CID 23574003) is 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-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-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline is COc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N(C)C)cc1)C=C4)C1(F)CCCCC1(F)c1ccccc1-3.
What is the InChIKey of 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline?
The InChIKey is QHFWAJUJFMIVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F2NO2/c1-43(2)28-17-15-27(16-18-28)38(26-11-5-4-6-12-26)24-21-32-36-35(30-20-19-29(44-3)25-33(30)37(32)45-38)31-13-7-8-14-34(31)39(41)22-9-10-23-40(36,39)42/h4-8,11-21,24-25H,9-10,22-23H2,1-3H3.
What are the key properties of 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline?
4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline has a molecular weight of 599.72 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(21,26-difluoro-10-methoxy-5-phenyl-6-oxahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)-N,N-dimethylaniline is sourced from PubChem (CID 23574003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).