3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol

C27H28N2O3 — CID 155394290

IUPAC3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCC3)cn2)Oc2ccccc21
InChIInChI=1S/C27H28N2O3/c1-19-23-9-2-3-10-25(23)32-27(26(19)20-7-6-8-21(30)17-20)24-12-11-22(18-28-24)31-16-15-29-13-4-5-14-29/h2-3,6-12,17-18,27,30H,4-5,13-16H2,1H3
InChIKeyRQQCQAHPWWHYQM-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.33
Rot. Bonds6

About 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol

3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol (PubChem CID 155394290) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol.

Molecular Properties

Compound Name3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol
PubChem CID155394290
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCC3)cn2)Oc2ccccc21
InChIInChI=1S/C27H28N2O3/c1-19-23-9-2-3-10-25(23)32-27(26(19)20-7-6-8-21(30)17-20)24-12-11-22(18-28-24)31-16-15-29-13-4-5-14-29/h2-3,6-12,17-18,27,30H,4-5,13-16H2,1H3
InChIKeyRQQCQAHPWWHYQM-UHFFFAOYSA-N
XLogP5.33
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
CID 14751389
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766328
benzoic acid;(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87055832
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2,7-dihydropyrano[2,3-e]indazol-3-yl]phenol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyrazin-2-yl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol;2-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
CID 160815014
(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybenzoic acid
CID 87055586
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;methanesulfonic acid
CID 87054926
3-(3-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethylamino)phenyl]-2H-chromen-6-ol
CID 54766479
3-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-methoxy-4-methyl-2H-pyrano[2,3-b]pyridin-3-yl]phenol
CID 145193142
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
7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 121421850
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-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol?
The IUPAC name of 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol (CID 155394290) is 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol.
What is the SMILES notation for 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol?
The canonical SMILES for 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol is CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCC3)cn2)Oc2ccccc21.
What is the InChIKey of 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol?
The InChIKey is RQQCQAHPWWHYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-19-23-9-2-3-10-25(23)32-27(26(19)20-7-6-8-21(30)17-20)24-12-11-22(18-28-24)31-16-15-29-13-4-5-14-29/h2-3,6-12,17-18,27,30H,4-5,13-16H2,1H3.
What are the key properties of 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol?
3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol has a molecular weight of 428.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol is sourced from PubChem (CID 155394290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).