2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one

C27H30N2O7 — CID 54393802

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one
SMILES[H]/N=C(/COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC4CCCC4)c3)oc2c1)N1CCOCC1
InChIInChI=1S/C27H30N2O7/c1-32-22-7-6-17(12-24(22)35-18-4-2-3-5-18)23-15-21(31)27-20(30)13-19(14-25(27)36-23)34-16-26(28)29-8-10-33-11-9-29/h6-7,12-15,18,28,30H,2-5,8-11,16H2,1H3/b28-26-
InChIKeyVIMZMQTWWUTKRL-SGEDCAFJSA-N
MW494.54 g/mol
LogP4.18
Rot. Bonds7

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one

2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one (PubChem CID 54393802) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one
PubChem CID54393802
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one
SMILES[H]/N=C(/COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC4CCCC4)c3)oc2c1)N1CCOCC1
InChIInChI=1S/C27H30N2O7/c1-32-22-7-6-17(12-24(22)35-18-4-2-3-5-18)23-15-21(31)27-20(30)13-19(14-25(27)36-23)34-16-26(28)29-8-10-33-11-9-29/h6-7,12-15,18,28,30H,2-5,8-11,16H2,1H3/b28-26-
InChIKeyVIMZMQTWWUTKRL-SGEDCAFJSA-N
XLogP4.18
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile
CID 15389638
tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 69027346
ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate
CID 10604672
2-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrol-1-yl]-1-morpholin-4-ylethanone
CID 91827624
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991
2-(3-chloro-4-methoxyphenyl)-5-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 59152476
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
7-(2,3-dihydroxypropoxy)-5-hydroxy-2-(4-methoxy-3-propoxyphenyl)chromen-4-one
CID 19049226
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate
CID 19049260
1-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid
CID 29147856

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one (CID 54393802) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one is [H]/N=C(/COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC4CCCC4)c3)oc2c1)N1CCOCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one?
The InChIKey is VIMZMQTWWUTKRL-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-32-22-7-6-17(12-24(22)35-18-4-2-3-5-18)23-15-21(31)27-20(30)13-19(14-25(27)36-23)34-16-26(28)29-8-10-33-11-9-29/h6-7,12-15,18,28,30H,2-5,8-11,16H2,1H3/b28-26-.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one?
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one has a molecular weight of 494.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one is sourced from PubChem (CID 54393802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).