3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol

C30H31NO3 — CID 129079956

IUPAC3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(/C=C/CN3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H31NO3/c1-20-14-16-31(19-20)15-4-5-22-8-10-23(11-9-22)30-29(24-6-3-7-25(32)17-24)21(2)27-18-26(33)12-13-28(27)34-30/h3-13,17-18,20,30,32-33H,14-16,19H2,1-2H3/b5-4+/t20-,30?/m1/s1
InChIKeyDAXWFUDFXUDPJB-JVRJJBFHSA-N
MW453.58 g/mol
LogP6.52
Rot. Bonds5

About 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol

3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol (PubChem CID 129079956) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol
PubChem CID129079956
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(/C=C/CN3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H31NO3/c1-20-14-16-31(19-20)15-4-5-22-8-10-23(11-9-22)30-29(24-6-3-7-25(32)17-24)21(2)27-18-26(33)12-13-28(27)34-30/h3-13,17-18,20,30,32-33H,14-16,19H2,1-2H3/b5-4+/t20-,30?/m1/s1
InChIKeyDAXWFUDFXUDPJB-JVRJJBFHSA-N
XLogP6.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766328
3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol
CID 163204555
3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol
CID 163204556
3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol
CID 54766479
2-[4-[2-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123449703
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;methanesulfonic acid
CID 87054926
ethane-1,2-disulfonic acid;2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87054999
2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123877385
(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 118364611
(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol
CID 129079943
3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87055426
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-phenylacetic acid
CID 87055172

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol?
The IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol (CID 129079956) is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol.
What is the SMILES notation for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol?
The canonical SMILES for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(/C=C/CN3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol?
The InChIKey is DAXWFUDFXUDPJB-JVRJJBFHSA-N. The full InChI is InChI=1S/C30H31NO3/c1-20-14-16-31(19-20)15-4-5-22-8-10-23(11-9-22)30-29(24-6-3-7-25(32)17-24)21(2)27-18-26(33)12-13-28(27)34-30/h3-13,17-18,20,30,32-33H,14-16,19H2,1-2H3/b5-4+/t20-,30?/m1/s1.
What are the key properties of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol?
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol has a molecular weight of 453.58 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 129079956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).