[4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate

C24H25NO9 — CID 142681880

IUPAC[4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate
SMILESCCC(=O)Oc1cc2oc(Oc3ccc(OC(=O)C(N)C(C)C)cc3)cc(=O)c2c(O)c1OC
InChIInChI=1S/C24H25NO9/c1-5-18(27)33-17-11-16-20(22(28)23(17)30-4)15(26)10-19(34-16)31-13-6-8-14(9-7-13)32-24(29)21(25)12(2)3/h6-12,21,28H,5,25H2,1-4H3
InChIKeyGMPYSQRSPDZOEX-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.50
Rot. Bonds8

About [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate

[4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate (PubChem CID 142681880) has the molecular formula C24H25NO9 and a molecular weight of 471.46 g/mol. Its IUPAC name is [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate
PubChem CID142681880
Molecular FormulaC24H25NO9
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Name[4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate
SMILESCCC(=O)Oc1cc2oc(Oc3ccc(OC(=O)C(N)C(C)C)cc3)cc(=O)c2c(O)c1OC
InChIInChI=1S/C24H25NO9/c1-5-18(27)33-17-11-16-20(22(28)23(17)30-4)15(26)10-19(34-16)31-13-6-8-14(9-7-13)32-24(29)21(25)12(2)3/h6-12,21,28H,5,25H2,1-4H3
InChIKeyGMPYSQRSPDZOEX-UHFFFAOYSA-N
XLogP3.50
TPSA147.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethoxy-2-(4-methoxyphenoxy)-7-propan-2-yloxychromen-4-one
CID 15288797
2-(4-fluorophenoxy)-5-hydroxy-6-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one
CID 142681830
(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate
CID 58966182
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
CID 71483946
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N-ethyl-N-methylcarbamate
CID 71483995
[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate
CID 56596785
2-(4-fluorophenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 57405805
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
CID 71483998
5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2-pyridin-4-yloxychromen-4-one
CID 142681777
(2-amino-4-methoxyphenyl) propanoate
CID 163982026

Frequently Asked Questions

What is the IUPAC name of [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate?
The IUPAC name of [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate (CID 142681880) is [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate is CCC(=O)Oc1cc2oc(Oc3ccc(OC(=O)C(N)C(C)C)cc3)cc(=O)c2c(O)c1OC.
What is the InChIKey of [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate?
The InChIKey is GMPYSQRSPDZOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO9/c1-5-18(27)33-17-11-16-20(22(28)23(17)30-4)15(26)10-19(34-16)31-13-6-8-14(9-7-13)32-24(29)21(25)12(2)3/h6-12,21,28H,5,25H2,1-4H3.
What are the key properties of [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate?
[4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate has a molecular weight of 471.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hydroxy-6-methoxy-4-oxo-7-propanoyloxychromen-2-yl)oxyphenyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 142681880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).