7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one

C28H30N2O6 — CID 90680533

IUPAC7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one
SMILESCOc1c2occc2c(OC)c2c(=O)c(CN3CCOCC3)c(/C=C/c3ccc(N(C)C)cc3)oc12
InChIInChI=1S/C28H30N2O6/c1-29(2)19-8-5-18(6-9-19)7-10-22-21(17-30-12-15-34-16-13-30)24(31)23-25(32-3)20-11-14-35-26(20)28(33-4)27(23)36-22/h5-11,14H,12-13,15-17H2,1-4H3/b10-7+
InChIKeyVXASLCYJMDNVDT-JXMROGBWSA-N
MW490.56 g/mol
LogP4.62
Rot. Bonds7

About 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one

7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one (PubChem CID 90680533) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one.

Molecular Properties

Compound Name7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one
PubChem CID90680533
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one
SMILESCOc1c2occc2c(OC)c2c(=O)c(CN3CCOCC3)c(/C=C/c3ccc(N(C)C)cc3)oc12
InChIInChI=1S/C28H30N2O6/c1-29(2)19-8-5-18(6-9-19)7-10-22-21(17-30-12-15-34-16-13-30)24(31)23-25(32-3)20-11-14-35-26(20)28(33-4)27(23)36-22/h5-11,14H,12-13,15-17H2,1-4H3/b10-7+
InChIKeyVXASLCYJMDNVDT-JXMROGBWSA-N
XLogP4.62
TPSA77.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one?
The IUPAC name of 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one (CID 90680533) is 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one.
What is the SMILES notation for 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one?
The canonical SMILES for 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one is COc1c2occc2c(OC)c2c(=O)c(CN3CCOCC3)c(/C=C/c3ccc(N(C)C)cc3)oc12.
What is the InChIKey of 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one?
The InChIKey is VXASLCYJMDNVDT-JXMROGBWSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-29(2)19-8-5-18(6-9-19)7-10-22-21(17-30-12-15-34-16-13-30)24(31)23-25(32-3)20-11-14-35-26(20)28(33-4)27(23)36-22/h5-11,14H,12-13,15-17H2,1-4H3/b10-7+.
What are the key properties of 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one?
7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one has a molecular weight of 490.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,9-dimethoxy-6-(morpholin-4-ylmethyl)furo[3,2-g]chromen-5-one is sourced from PubChem (CID 90680533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).