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

C29H24O6 — CID 122194326

IUPAC3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C29H24O6/c1-32-22-12-9-19(10-13-22)8-11-20-16-23(33-2)18-28(34-3)24(20)14-15-26(30)25-17-21-6-4-5-7-27(21)35-29(25)31/h4-18H,1-3H3/b11-8+,15-14+
InChIKeyPSHARJAIZXKIHX-IIXCLMFLSA-N
MW468.51 g/mol
LogP5.89
Rot. Bonds8

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

3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one (PubChem CID 122194326) has the molecular formula C29H24O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
PubChem CID122194326
Molecular FormulaC29H24O6
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C29H24O6/c1-32-22-12-9-19(10-13-22)8-11-20-16-23(33-2)18-28(34-3)24(20)14-15-26(30)25-17-21-6-4-5-7-27(21)35-29(25)31/h4-18H,1-3H3/b11-8+,15-14+
InChIKeyPSHARJAIZXKIHX-IIXCLMFLSA-N
XLogP5.89
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]chromen-2-one?
The IUPAC name of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one (CID 122194326) is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is PSHARJAIZXKIHX-IIXCLMFLSA-N. The full InChI is InChI=1S/C29H24O6/c1-32-22-12-9-19(10-13-22)8-11-20-16-23(33-2)18-28(34-3)24(20)14-15-26(30)25-17-21-6-4-5-7-27(21)35-29(25)31/h4-18H,1-3H3/b11-8+,15-14+.
What are the key properties of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one?
3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 468.51 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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]chromen-2-one is sourced from PubChem (CID 122194326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).