3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one

C30H26O7 — CID 122194328

IUPAC3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1
InChIInChI=1S/C30H26O7/c1-33-22-10-6-19(7-11-22)5-8-20-15-24(35-3)18-29(36-4)25(20)13-14-27(31)26-16-21-9-12-23(34-2)17-28(21)37-30(26)32/h5-18H,1-4H3/b8-5+,14-13+
InChIKeyDMRJQDWCIVTCSF-SEYMNPNRSA-N
MW498.53 g/mol
LogP5.89
Rot. Bonds9

About 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one

3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one (PubChem CID 122194328) has the molecular formula C30H26O7 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one
PubChem CID122194328
Molecular FormulaC30H26O7
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1
InChIInChI=1S/C30H26O7/c1-33-22-10-6-19(7-11-22)5-8-20-15-24(35-3)18-29(36-4)25(20)13-14-27(31)26-16-21-9-12-23(34-2)17-28(21)37-30(26)32/h5-18H,1-4H3/b8-5+,14-13+
InChIKeyDMRJQDWCIVTCSF-SEYMNPNRSA-N
XLogP5.89
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one?
The IUPAC name of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one (CID 122194328) is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1.
What is the InChIKey of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one?
The InChIKey is DMRJQDWCIVTCSF-SEYMNPNRSA-N. The full InChI is InChI=1S/C30H26O7/c1-33-22-10-6-19(7-11-22)5-8-20-15-24(35-3)18-29(36-4)25(20)13-14-27(31)26-16-21-9-12-23(34-2)17-28(21)37-30(26)32/h5-18H,1-4H3/b8-5+,14-13+.
What are the key properties of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one?
3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one has a molecular weight of 498.53 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-7-methoxychromen-2-one is sourced from PubChem (CID 122194328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).