4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium

C40H37NO5P+ — CID 166510505

IUPAC4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium
SMILESCCNC(=O)Oc1ccc2c(=O)cc(-c3ccc(CCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)oc2c1O
InChIInChI=1S/C40H36NO5P/c1-2-41-40(44)46-36-26-25-34-35(42)28-37(45-39(34)38(36)43)30-23-21-29(22-24-30)14-12-13-27-47(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33/h3-11,15-26,28H,2,12-14,27H2,1H3,(H-,41,43,44)/p+1
InChIKeyQNFYMBYDHWICPR-UHFFFAOYSA-O
MW642.71 g/mol
LogP7.59
Rot. Bonds11

About 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium

4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium (PubChem CID 166510505) has the molecular formula C40H37NO5P+ and a molecular weight of 642.71 g/mol. Its IUPAC name is 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium
PubChem CID166510505
Molecular FormulaC40H37NO5P+
Molecular Weight642.71 g/mol
Exact Mass642.24
IUPAC Name4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium
SMILESCCNC(=O)Oc1ccc2c(=O)cc(-c3ccc(CCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)oc2c1O
InChIInChI=1S/C40H36NO5P/c1-2-41-40(44)46-36-26-25-34-35(42)28-37(45-39(34)38(36)43)30-23-21-29(22-24-30)14-12-13-27-47(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33/h3-11,15-26,28H,2,12-14,27H2,1H3,(H-,41,43,44)/p+1
InChIKeyQNFYMBYDHWICPR-UHFFFAOYSA-O
XLogP7.59
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] N-ethylcarbamate
CID 168299583
[2-Hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 16102824
[2-Hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 16102844
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-(octadecylcarbamoyloxy)benzoate
CID 44295936
(5,7-Dihydroxy-4-oxo-2-phenylchromen-6-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 172445404
7-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 117596712
[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
CID 166479642
[(2S,3R)-2-[4-(ethylcarbamoyloxy)-3,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-tris(phenylmethoxy)benzoate
CID 166479678
[(2R)-2-[4-(ethylcarbamoyloxy)-3,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
CID 175537306
(2R,3R)-7-((ethylcarbamoyl)oxy)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate
CID 166479583
(2R,3R)-2-(4-((ethylcarbamoyl)oxy)-3,5-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate
CID 166479591
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3-((ethylcarbamoyl)oxy)-4,5-dihydroxybenzoate
CID 166479663

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium?
The IUPAC name of 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium (CID 166510505) is 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium?
The canonical SMILES for 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium is CCNC(=O)Oc1ccc2c(=O)cc(-c3ccc(CCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)oc2c1O.
What is the InChIKey of 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium?
The InChIKey is QNFYMBYDHWICPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H36NO5P/c1-2-41-40(44)46-36-26-25-34-35(42)28-37(45-39(34)38(36)43)30-23-21-29(22-24-30)14-12-13-27-47(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33/h3-11,15-26,28H,2,12-14,27H2,1H3,(H-,41,43,44)/p+1.
What are the key properties of 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium?
4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium has a molecular weight of 642.71 g/mol, XLogP of 7.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium is sourced from PubChem (CID 166510505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).