7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide

C29H36N2O7 — CID 166082862

IUPAC7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide
SMILESCC(C)(CCOC(C)(C)CCC(=O)NCCc1ccc(O)cc1)NC(=O)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C29H36N2O7/c1-28(2,31-26(35)23-17-20-7-10-22(33)18-24(20)38-27(23)36)14-16-37-29(3,4)13-11-25(34)30-15-12-19-5-8-21(32)9-6-19/h5-10,17-18,32-33H,11-16H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyXERURIBISFLHQD-UHFFFAOYSA-N
MW524.61 g/mol
LogP4.04
Rot. Bonds12

About 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide

7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 166082862) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide
PubChem CID166082862
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide
SMILESCC(C)(CCOC(C)(C)CCC(=O)NCCc1ccc(O)cc1)NC(=O)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C29H36N2O7/c1-28(2,31-26(35)23-17-20-7-10-22(33)18-24(20)38-27(23)36)14-16-37-29(3,4)13-11-25(34)30-15-12-19-5-8-21(32)9-6-19/h5-10,17-18,32-33H,11-16H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyXERURIBISFLHQD-UHFFFAOYSA-N
XLogP4.04
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide
CID 166082845
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide
CID 135121493
7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide
CID 118708727
7-(diethylamino)-N-[2-[3-[2-(4-hydroxyphenyl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylbutyl]-2-oxochromene-3-carboxamide
CID 123815575
N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602898
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
6-amino-N-[2-(4-hydroxyphenyl)ethyl]-4,4-dimethylhexanamide
CID 65292067
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
CID 19187357
7-hydroxy-N-[(3S)-3-(methylamino)-4-oxopentyl]-2-oxochromene-3-carboxamide
CID 146244908
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 51201859

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide (CID 166082862) is 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide is CC(C)(CCOC(C)(C)CCC(=O)NCCc1ccc(O)cc1)NC(=O)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is XERURIBISFLHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-28(2,31-26(35)23-17-20-7-10-22(33)18-24(20)38-27(23)36)14-16-37-29(3,4)13-11-25(34)30-15-12-19-5-8-21(32)9-6-19/h5-10,17-18,32-33H,11-16H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide?
7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 4.04, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 166082862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).