3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol

C28H22O3 — CID 134271015

IUPAC3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol
SMILESC=CC1=C(c2ccc(O)cc2)C(c2cccc(C)c2)c2c(ccc3cc(O)ccc23)O1
InChIInChI=1S/C28H22O3/c1-3-24-26(18-7-10-21(29)11-8-18)27(20-6-4-5-17(2)15-20)28-23-13-12-22(30)16-19(23)9-14-25(28)31-24/h3-16,27,29-30H,1H2,2H3
InChIKeyISFDHCIXJKXUJP-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.68
Rot. Bonds3

About 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol

3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol (PubChem CID 134271015) has the molecular formula C28H22O3 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol.

Molecular Properties

Compound Name3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol
PubChem CID134271015
Molecular FormulaC28H22O3
Molecular Weight406.48 g/mol
Exact Mass406.16
IUPAC Name3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol
SMILESC=CC1=C(c2ccc(O)cc2)C(c2cccc(C)c2)c2c(ccc3cc(O)ccc23)O1
InChIInChI=1S/C28H22O3/c1-3-24-26(18-7-10-21(29)11-8-18)27(20-6-4-5-17(2)15-20)28-23-13-12-22(30)16-19(23)9-14-25(28)31-24/h3-16,27,29-30H,1H2,2H3
InChIKeyISFDHCIXJKXUJP-UHFFFAOYSA-N
XLogP6.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 165028803
2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 145446897
2-(2-ethenyl-5-hydroxyphenyl)-3-methyl-1-(4-phenylphenyl)-1H-benzo[f]chromen-9-ol
CID 155216305
12-(4-hydroxyphenyl)-12H-benzo[a]xanthene-3,10-diol
CID 129051407
tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 163726075
3-(8-methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzamide
CID 24805828
12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 102098013
2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 122550432
2-(5-methylfuran-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaen-6-ol
CID 135216197
bismuthanylideneazanide;2-naphthalen-2-yl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-6,20-diol
CID 158256354
12-methyl-3-(4-methyl-4-phenylcyclohexyl)-20-(4-phenylphenyl)-14,31-dioxaoctacyclo[16.16.0.02,15.04,13.05,10.019,32.021,30.022,27]tetratriaconta-1(18),2(15),4(13),5(10),6,8,11,16,19(32),21(30),22(27),23,25,28,33-pentadecaene-8,25-diol
CID 134218820
13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516616

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol?
The IUPAC name of 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol (CID 134271015) is 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol.
What is the SMILES notation for 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol?
The canonical SMILES for 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol is C=CC1=C(c2ccc(O)cc2)C(c2cccc(C)c2)c2c(ccc3cc(O)ccc23)O1.
What is the InChIKey of 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol?
The InChIKey is ISFDHCIXJKXUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O3/c1-3-24-26(18-7-10-21(29)11-8-18)27(20-6-4-5-17(2)15-20)28-23-13-12-22(30)16-19(23)9-14-25(28)31-24/h3-16,27,29-30H,1H2,2H3.
What are the key properties of 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol?
3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol has a molecular weight of 406.48 g/mol, XLogP of 6.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol is sourced from PubChem (CID 134271015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).