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

C30H26O6 — CID 122194333

IUPAC3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C30H26O6/c1-19-5-14-28-22(15-19)17-26(30(32)36-28)27(31)13-12-25-21(16-24(34-3)18-29(25)35-4)9-6-20-7-10-23(33-2)11-8-20/h5-18H,1-4H3/b9-6+,13-12+
InChIKeyFBQVQKYVCMQYHH-UXKPLKHMSA-N
MW482.53 g/mol
LogP6.19
Rot. Bonds8

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

3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one (PubChem CID 122194333) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one
PubChem CID122194333
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIInChI=1S/C30H26O6/c1-19-5-14-28-22(15-19)17-26(30(32)36-28)27(31)13-12-25-21(16-24(34-3)18-29(25)35-4)9-6-20-7-10-23(33-2)11-8-20/h5-18H,1-4H3/b9-6+,13-12+
InChIKeyFBQVQKYVCMQYHH-UXKPLKHMSA-N
XLogP6.19
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.19
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]-6-methylchromen-2-one?
The IUPAC name of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one (CID 122194333) is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one.
What is the SMILES notation for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one?
The canonical SMILES for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(C)ccc3oc2=O)cc1.
What is the InChIKey of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one?
The InChIKey is FBQVQKYVCMQYHH-UXKPLKHMSA-N. The full InChI is InChI=1S/C30H26O6/c1-19-5-14-28-22(15-19)17-26(30(32)36-28)27(31)13-12-25-21(16-24(34-3)18-29(25)35-4)9-6-20-7-10-23(33-2)11-8-20/h5-18H,1-4H3/b9-6+,13-12+.
What are the key properties of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one?
3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-6-methylchromen-2-one has a molecular weight of 482.53 g/mol, XLogP of 6.19, 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]-6-methylchromen-2-one is sourced from PubChem (CID 122194333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).