1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone

C27H29NO7 — CID 167082513

IUPAC1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone
SMILESC=CCOc1ccc(C(=O)COc2c3c(cc(OC)c2CN=O)OC(C)(C)C=C3)c(OCC=C)c1
InChIInChI=1S/C27H29NO7/c1-6-12-32-18-8-9-19(24(14-18)33-13-7-2)22(29)17-34-26-20-10-11-27(3,4)35-25(20)15-23(31-5)21(26)16-28-30/h6-11,14-15H,1-2,12-13,16-17H2,3-5H3
InChIKeyHBQBBKZWMGDSTI-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.54
Rot. Bonds13

About 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone

1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone (PubChem CID 167082513) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone.

Molecular Properties

Compound Name1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone
PubChem CID167082513
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone
SMILESC=CCOc1ccc(C(=O)COc2c3c(cc(OC)c2CN=O)OC(C)(C)C=C3)c(OCC=C)c1
InChIInChI=1S/C27H29NO7/c1-6-12-32-18-8-9-19(24(14-18)33-13-7-2)22(29)17-34-26-20-10-11-27(3,4)35-25(20)15-23(31-5)21(26)16-28-30/h6-11,14-15H,1-2,12-13,16-17H2,3-5H3
InChIKeyHBQBBKZWMGDSTI-UHFFFAOYSA-N
XLogP5.54
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone?
The IUPAC name of 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone (CID 167082513) is 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone.
What is the SMILES notation for 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone?
The canonical SMILES for 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone is C=CCOc1ccc(C(=O)COc2c3c(cc(OC)c2CN=O)OC(C)(C)C=C3)c(OCC=C)c1.
What is the InChIKey of 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone?
The InChIKey is HBQBBKZWMGDSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7/c1-6-12-32-18-8-9-19(24(14-18)33-13-7-2)22(29)17-34-26-20-10-11-27(3,4)35-25(20)15-23(31-5)21(26)16-28-30/h6-11,14-15H,1-2,12-13,16-17H2,3-5H3.
What are the key properties of 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone?
1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone has a molecular weight of 479.53 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(prop-2-enoxy)phenyl]-2-[7-methoxy-2,2-dimethyl-6-(nitrosomethyl)chromen-5-yl]oxyethanone is sourced from PubChem (CID 167082513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).