[8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate

C27H25NO7 — CID 11038100

IUPAC[8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate
SMILESCOc1ccc2c(=O)c(Cc3c(OC(C)=O)ccc4c(C)cc(=O)oc34)c(N3CCCC3)oc2c1
InChIInChI=1S/C27H25NO7/c1-15-12-24(30)35-26-18(15)8-9-22(33-16(2)29)20(26)14-21-25(31)19-7-6-17(32-3)13-23(19)34-27(21)28-10-4-5-11-28/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyBRAUPLZSJJADNE-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.33
Rot. Bonds5

About [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate

[8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate (PubChem CID 11038100) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate
PubChem CID11038100
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name[8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate
SMILESCOc1ccc2c(=O)c(Cc3c(OC(C)=O)ccc4c(C)cc(=O)oc34)c(N3CCCC3)oc2c1
InChIInChI=1S/C27H25NO7/c1-15-12-24(30)35-26-18(15)8-9-22(33-16(2)29)20(26)14-21-25(31)19-7-6-17(32-3)13-23(19)34-27(21)28-10-4-5-11-28/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyBRAUPLZSJJADNE-UHFFFAOYSA-N
XLogP4.33
TPSA99.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
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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Related Compounds

7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate
CID 909765
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
7-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 26817511
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 1181224
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16547871
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
7-[2-(2,4-dimethoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 7967883
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055

Frequently Asked Questions

What is the IUPAC name of [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate?
The IUPAC name of [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate (CID 11038100) is [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate?
The canonical SMILES for [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate is COc1ccc2c(=O)c(Cc3c(OC(C)=O)ccc4c(C)cc(=O)oc34)c(N3CCCC3)oc2c1.
What is the InChIKey of [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate?
The InChIKey is BRAUPLZSJJADNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c1-15-12-24(30)35-26-18(15)8-9-22(33-16(2)29)20(26)14-21-25(31)19-7-6-17(32-3)13-23(19)34-27(21)28-10-4-5-11-28/h6-9,12-13H,4-5,10-11,14H2,1-3H3.
What are the key properties of [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate?
[8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate has a molecular weight of 475.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 11038100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).