[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate

C27H23NO8 — CID 53261526

IUPAC[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC(C)=O)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C27H23NO8/c1-15(29)35-23-11-8-17-14-21(27(31)36-24(17)25(23)34-4)28-26(30)18-9-10-22(33-3)20(13-18)16-6-5-7-19(12-16)32-2/h5-14H,1-4H3,(H,28,30)
InChIKeyDKZHANZAVOELPJ-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.66
Rot. Bonds7

About [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate

[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate (PubChem CID 53261526) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate
PubChem CID53261526
Molecular FormulaC27H23NO8
Molecular Weight489.48 g/mol
Exact Mass489.14
IUPAC Name[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC(C)=O)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C27H23NO8/c1-15(29)35-23-11-8-17-14-21(27(31)36-24(17)25(23)34-4)28-26(30)18-9-10-22(33-3)20(13-18)16-6-5-7-19(12-16)32-2/h5-14H,1-4H3,(H,28,30)
InChIKeyDKZHANZAVOELPJ-UHFFFAOYSA-N
XLogP4.66
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate?
The IUPAC name of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate (CID 53261526) is [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate?
The canonical SMILES for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC(C)=O)c(OC)c4oc3=O)ccc2OC)c1.
What is the InChIKey of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate?
The InChIKey is DKZHANZAVOELPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO8/c1-15(29)35-23-11-8-17-14-21(27(31)36-24(17)25(23)34-4)28-26(30)18-9-10-22(33-3)20(13-18)16-6-5-7-19(12-16)32-2/h5-14H,1-4H3,(H,28,30).
What are the key properties of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate?
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate has a molecular weight of 489.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 53261526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).