4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline

C31H28N2O2 — CID 54105324

IUPAC4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(ccc4oc5ccccc5c34)O2)cc1
InChIInChI=1S/C31H28N2O2/c1-32(2)23-13-9-21(10-14-23)31(22-11-15-24(16-12-22)33(3)4)20-19-26-28(35-31)17-18-29-30(26)25-7-5-6-8-27(25)34-29/h5-20H,1-4H3
InChIKeyNDIKIXJBDRSENO-UHFFFAOYSA-N
MW460.58 g/mol
LogP7.07
Rot. Bonds4

About 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline

4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline (PubChem CID 54105324) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline
PubChem CID54105324
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(ccc4oc5ccccc5c34)O2)cc1
InChIInChI=1S/C31H28N2O2/c1-32(2)23-13-9-21(10-14-23)31(22-11-15-24(16-12-22)33(3)4)20-19-26-28(35-31)17-18-29-30(26)25-7-5-6-8-27(25)34-29/h5-20H,1-4H3
InChIKeyNDIKIXJBDRSENO-UHFFFAOYSA-N
XLogP7.07
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

18-[4-(dimethylamino)phenyl]-N,N-dimethyl-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,21-decaen-10-amine
CID 170543867
3-(2-fluorophenyl)-3-(4-methoxyphenyl)-[1]benzofuro[3,2-f]chromene
CID 3124844
4-(8-methoxy-3-phenylbenzo[f]chromen-3-yl)-N,N-dimethylaniline
CID 23363453
N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline
CID 23550855
4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
CID 11510781
7-methoxy-3,3-diphenylbenzo[f]chromene
CID 18954870
1,2-dimethyl-7,7-diphenylthieno[3,2-f]chromene
CID 101081527
spiro[1,3-dihydroindole-2,3'-pyrano[3,2-a]xanthene]-12'-one
CID 19084130
4-(19-fluoro-21,21-dimethyl-5-phenyl-17-phosphanyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline
CID 170333616
4-(18-isocyano-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)-N,N-dimethylaniline
CID 168851514
8,8-dimethylcyclohepta[b][1]benzofuran
CID 123947483
9,9-dimethylspiro[anthracene-10,3'-benzo[f]chromene]
CID 22084982

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline (CID 54105324) is 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(ccc4oc5ccccc5c34)O2)cc1.
What is the InChIKey of 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline?
The InChIKey is NDIKIXJBDRSENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-32(2)23-13-9-21(10-14-23)31(22-11-15-24(16-12-22)33(3)4)20-19-26-28(35-31)17-18-29-30(26)25-7-5-6-8-27(25)34-29/h5-20H,1-4H3.
What are the key properties of 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline?
4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline has a molecular weight of 460.58 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 54105324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).