3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol

C29H31NO4 — CID 54766175

IUPAC3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C29H31NO4/c1-19(30-14-3-4-15-30)18-33-25-11-8-21(9-12-25)29-28(22-6-5-7-23(31)16-22)20(2)26-17-24(32)10-13-27(26)34-29/h5-13,16-17,19,29,31-32H,3-4,14-15,18H2,1-2H3/t19-,29?/m0/s1
InChIKeyHVJJETNVFOJKGU-KCHZNAQISA-N
MW457.57 g/mol
LogP6.03
Rot. Bonds6

About 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol

3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol (PubChem CID 54766175) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
PubChem CID54766175
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C29H31NO4/c1-19(30-14-3-4-15-30)18-33-25-11-8-21(9-12-25)29-28(22-6-5-7-23(31)16-22)20(2)26-17-24(32)10-13-27(26)34-29/h5-13,16-17,19,29,31-32H,3-4,14-15,18H2,1-2H3/t19-,29?/m0/s1
InChIKeyHVJJETNVFOJKGU-KCHZNAQISA-N
XLogP6.03
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol?
The IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol (CID 54766175) is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol.
What is the SMILES notation for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol?
The canonical SMILES for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCCC3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol?
The InChIKey is HVJJETNVFOJKGU-KCHZNAQISA-N. The full InChI is InChI=1S/C29H31NO4/c1-19(30-14-3-4-15-30)18-33-25-11-8-21(9-12-25)29-28(22-6-5-7-23(31)16-22)20(2)26-17-24(32)10-13-27(26)34-29/h5-13,16-17,19,29,31-32H,3-4,14-15,18H2,1-2H3/t19-,29?/m0/s1.
What are the key properties of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol?
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol has a molecular weight of 457.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 54766175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).