3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol

C29H29NO3 — CID 163204556

IUPAC3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2ccc(O)cc2)C(c2ccc(/C=C/CN3CCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C29H29NO3/c1-20-26-19-25(32)14-15-27(26)33-29(28(20)22-10-12-24(31)13-11-22)23-8-6-21(7-9-23)5-4-18-30-16-2-3-17-30/h4-15,19,29,31-32H,2-3,16-18H2,1H3/b5-4+
InChIKeySBLWKEWKSFDBBK-SNAWJCMRSA-N
MW439.56 g/mol
LogP6.27
Rot. Bonds5

About 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol

3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol (PubChem CID 163204556) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol
PubChem CID163204556
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2ccc(O)cc2)C(c2ccc(/C=C/CN3CCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C29H29NO3/c1-20-26-19-25(32)14-15-27(26)33-29(28(20)22-10-12-24(31)13-11-22)23-8-6-21(7-9-23)5-4-18-30-16-2-3-17-30/h4-15,19,29,31-32H,2-3,16-18H2,1H3/b5-4+
InChIKeySBLWKEWKSFDBBK-SNAWJCMRSA-N
XLogP6.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.27
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-[(E)-3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-enyl]phenyl]-2H-chromen-6-ol
CID 129079956
3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol
CID 54766479
(2R)-3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
CID 174685794
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
CID 86764137
(2S)-3-(4-aminophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121410082
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
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609797
2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123244473
2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 78132252
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741
(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 118364611

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol (CID 163204556) is 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol is CC1=C(c2ccc(O)cc2)C(c2ccc(/C=C/CN3CCCC3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol?
The InChIKey is SBLWKEWKSFDBBK-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H29NO3/c1-20-26-19-25(32)14-15-27(26)33-29(28(20)22-10-12-24(31)13-11-22)23-8-6-21(7-9-23)5-4-18-30-16-2-3-17-30/h4-15,19,29,31-32H,2-3,16-18H2,1H3/b5-4+.
What are the key properties of 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol?
3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol has a molecular weight of 439.56 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-4-methyl-2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 163204556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).