N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide

C29H33NO11 — CID 155225767

IUPACN-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(C4OC(C(=O)NC5CCC5)C(O)C(O)C4O)c(OC)cc3o2)cc1OC
InChIInChI=1S/C29H33NO11/c1-36-16-9-8-13(10-18(16)37-2)17-11-15(31)21-20(40-17)12-19(38-3)22(26(21)39-4)27-24(33)23(32)25(34)28(41-27)29(35)30-14-6-5-7-14/h8-12,14,23-25,27-28,32-34H,5-7H2,1-4H3,(H,30,35)
InChIKeyJFMVVUWQKXCPJQ-UHFFFAOYSA-N
MW571.58 g/mol
LogP1.69
Rot. Bonds8

About N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide

N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide (PubChem CID 155225767) has the molecular formula C29H33NO11 and a molecular weight of 571.58 g/mol. Its IUPAC name is N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
PubChem CID155225767
Molecular FormulaC29H33NO11
Molecular Weight571.58 g/mol
Exact Mass571.21
IUPAC NameN-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(C4OC(C(=O)NC5CCC5)C(O)C(O)C4O)c(OC)cc3o2)cc1OC
InChIInChI=1S/C29H33NO11/c1-36-16-9-8-13(10-18(16)37-2)17-11-15(31)21-20(40-17)12-19(38-3)22(26(21)39-4)27-24(33)23(32)25(34)28(41-27)29(35)30-14-6-5-7-14/h8-12,14,23-25,27-28,32-34H,5-7H2,1-4H3,(H,30,35)
InChIKeyJFMVVUWQKXCPJQ-UHFFFAOYSA-N
XLogP1.69
TPSA166.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

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CID 44379678
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CID 52953033
CID 155210415
CID 155210415
2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yloxy]-N-cyclohexylacetamide
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CID 1192174
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 5136759
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CID 44402562
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CID 56924700
5-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 56951136
1-Hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one
CID 73352483
3-[3-(Butylamino)-2-hydroxypropoxy]-5-methoxy-1-[(4-methoxyphenyl)methoxy]xanthen-9-one
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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide?
The IUPAC name of N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide (CID 155225767) is N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide.
What is the SMILES notation for N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide?
The canonical SMILES for N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide is COc1ccc(-c2cc(=O)c3c(OC)c(C4OC(C(=O)NC5CCC5)C(O)C(O)C4O)c(OC)cc3o2)cc1OC.
What is the InChIKey of N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide?
The InChIKey is JFMVVUWQKXCPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO11/c1-36-16-9-8-13(10-18(16)37-2)17-11-15(31)21-20(40-17)12-19(38-3)22(26(21)39-4)27-24(33)23(32)25(34)28(41-27)29(35)30-14-6-5-7-14/h8-12,14,23-25,27-28,32-34H,5-7H2,1-4H3,(H,30,35).
What are the key properties of N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide?
N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide is sourced from PubChem (CID 155225767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).