3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one

C31H24ClNO4 — CID 15887452

IUPAC3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one
SMILESO=C1OC(NCc2ccccc2)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H24ClNO4/c32-25-14-12-24(13-15-25)31(33-19-22-9-5-2-6-10-22)26(17-21-7-3-1-4-8-21)29(30(34)37-31)23-11-16-27-28(18-23)36-20-35-27/h1-16,18,33H,17,19-20H2
InChIKeyFPIMHCNXTYKQGR-UHFFFAOYSA-N
MW509.99 g/mol
LogP6.26
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one (PubChem CID 15887452) has the molecular formula C31H24ClNO4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one
PubChem CID15887452
Molecular FormulaC31H24ClNO4
Molecular Weight509.99 g/mol
Exact Mass509.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one
SMILESO=C1OC(NCc2ccccc2)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H24ClNO4/c32-25-14-12-24(13-15-25)31(33-19-22-9-5-2-6-10-22)26(17-21-7-3-1-4-8-21)29(30(34)37-31)23-11-16-27-28(18-23)36-20-35-27/h1-16,18,33H,17,19-20H2
InChIKeyFPIMHCNXTYKQGR-UHFFFAOYSA-N
XLogP6.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one
CID 15887453
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one
CID 19362988
3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one
CID 19364084
4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid
CID 19363006
3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one
CID 70204053
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one
CID 10526002
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one
CID 10623877
3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one
CID 70260051
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one
CID 15887464
3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one
CID 12004244
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
2-(1,3-benzodioxol-5-yl)-N-benzyl-6-chloroimidazo[1,2-a]pyridin-3-amine
CID 42738374

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one (CID 15887452) is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one is O=C1OC(NCc2ccccc2)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one?
The InChIKey is FPIMHCNXTYKQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO4/c32-25-14-12-24(13-15-25)31(33-19-22-9-5-2-6-10-22)26(17-21-7-3-1-4-8-21)29(30(34)37-31)23-11-16-27-28(18-23)36-20-35-27/h1-16,18,33H,17,19-20H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one has a molecular weight of 509.99 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(benzylamino)-5-(4-chlorophenyl)furan-2-one is sourced from PubChem (CID 15887452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).