3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one

C33H30O7 — CID 122194611

IUPAC3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one
SMILESC=CCc1cc(OC)c2oc(=O)c(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)cc2c1
InChIInChI=1S/C33H30O7/c1-6-7-22-16-24-19-28(33(35)40-32(24)31(17-22)39-5)29(34)15-14-27-23(18-26(37-3)20-30(27)38-4)11-8-21-9-12-25(36-2)13-10-21/h6,8-20H,1,7H2,2-5H3/b11-8+,15-14+
InChIKeyGALOGIBAXJCZAA-IIXCLMFLSA-N
MW538.60 g/mol
LogP6.62
Rot. Bonds11

About 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one

3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one (PubChem CID 122194611) has the molecular formula C33H30O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one
PubChem CID122194611
Molecular FormulaC33H30O7
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one
SMILESC=CCc1cc(OC)c2oc(=O)c(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)cc2c1
InChIInChI=1S/C33H30O7/c1-6-7-22-16-24-19-28(33(35)40-32(24)31(17-22)39-5)29(34)15-14-27-23(18-26(37-3)20-30(27)38-4)11-8-21-9-12-25(36-2)13-10-21/h6,8-20H,1,7H2,2-5H3/b11-8+,15-14+
InChIKeyGALOGIBAXJCZAA-IIXCLMFLSA-N
XLogP6.62
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-8-methoxy-6-prop-2-enylchromen-2-one?
The IUPAC name of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one (CID 122194611) is 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one.
What is the SMILES notation for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one?
The canonical SMILES for 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one is C=CCc1cc(OC)c2oc(=O)c(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)cc2c1.
What is the InChIKey of 3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one?
The InChIKey is GALOGIBAXJCZAA-IIXCLMFLSA-N. The full InChI is InChI=1S/C33H30O7/c1-6-7-22-16-24-19-28(33(35)40-32(24)31(17-22)39-5)29(34)15-14-27-23(18-26(37-3)20-30(27)38-4)11-8-21-9-12-25(36-2)13-10-21/h6,8-20H,1,7H2,2-5H3/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]-8-methoxy-6-prop-2-enylchromen-2-one?
3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]-8-methoxy-6-prop-2-enylchromen-2-one has a molecular weight of 538.60 g/mol, XLogP of 6.62, 11 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]-8-methoxy-6-prop-2-enylchromen-2-one is sourced from PubChem (CID 122194611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).