3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one

C31H24O7 — CID 15887464

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C31H24O7/c1-34-23-14-12-22(13-15-23)31(33)25(17-20-7-5-6-10-26(20)37-24-8-3-2-4-9-24)29(30(32)38-31)21-11-16-27-28(18-21)36-19-35-27/h2-16,18,33H,17,19H2,1H3
InChIKeyIGZSLPJNQKJSQZ-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.61
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one (PubChem CID 15887464) has the molecular formula C31H24O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one
PubChem CID15887464
Molecular FormulaC31H24O7
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C31H24O7/c1-34-23-14-12-22(13-15-23)31(33)25(17-20-7-5-6-10-26(20)37-24-8-3-2-4-9-24)29(30(32)38-31)21-11-16-27-28(18-21)36-19-35-27/h2-16,18,33H,17,19H2,1H3
InChIKeyIGZSLPJNQKJSQZ-UHFFFAOYSA-N
XLogP5.61
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one
CID 19363068
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)-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-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 51003304
2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid
CID 70204273
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one
CID 10745668
3-(1,3-benzodioxol-5-yl)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 10579885
5-hydroxy-3,5-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]furan-2-one
CID 10410546
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one
CID 19362988
3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one
CID 70260051
4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one
CID 15887453

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one (CID 15887464) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2Oc2ccccc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one?
The InChIKey is IGZSLPJNQKJSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O7/c1-34-23-14-12-22(13-15-23)31(33)25(17-20-7-5-6-10-26(20)37-24-8-3-2-4-9-24)29(30(32)38-31)21-11-16-27-28(18-21)36-19-35-27/h2-16,18,33H,17,19H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one has a molecular weight of 508.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 15887464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).