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

C30H29NO3 — CID 163204555

IUPAC3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(C#CCN3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H29NO3/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/h3,6-13,17-18,20,30,32-33H,14-16,19H2,1-2H3/t20-,30?/m1/s1
InChIKeyRVWANOOWHIEOLA-UEWHNOOISA-N
MW451.57 g/mol
LogP5.86
Rot. Bonds3

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

3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol (PubChem CID 163204555) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol
PubChem CID163204555
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(C#CCN3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H29NO3/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/h3,6-13,17-18,20,30,32-33H,14-16,19H2,1-2H3/t20-,30?/m1/s1
InChIKeyRVWANOOWHIEOLA-UEWHNOOISA-N
XLogP5.86
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol?
The IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol (CID 163204555) is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol.
What is the SMILES notation for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol?
The canonical SMILES for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(C#CCN3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol?
The InChIKey is RVWANOOWHIEOLA-UEWHNOOISA-N. The full InChI is InChI=1S/C30H29NO3/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/h3,6-13,17-18,20,30,32-33H,14-16,19H2,1-2H3/t20-,30?/m1/s1.
What are the key properties of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol?
3-(3-hydroxyphenyl)-4-methyl-2-[4-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol has a molecular weight of 451.57 g/mol, XLogP of 5.86, 3 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-[3-[(3R)-3-methylpyrrolidin-1-yl]prop-1-ynyl]phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 163204555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).