[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate

C27H30O6 — CID 71653328

IUPAC[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C27H30O6/c1-6-7-8-25(29)32-24-17-18(10-13-23(24)31-5)9-12-21(28)19-11-14-22(30-4)20-15-16-27(2,3)33-26(19)20/h9-17H,6-8H2,1-5H3/b12-9+
InChIKeyOXBARZAKABIPSU-FMIVXFBMSA-N
MW450.53 g/mol
LogP5.88
Rot. Bonds9

About [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate

[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate (PubChem CID 71653328) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate
PubChem CID71653328
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C27H30O6/c1-6-7-8-25(29)32-24-17-18(10-13-23(24)31-5)9-12-21(28)19-11-14-22(30-4)20-15-16-27(2,3)33-26(19)20/h9-17H,6-8H2,1-5H3/b12-9+
InChIKeyOXBARZAKABIPSU-FMIVXFBMSA-N
XLogP5.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate?
The IUPAC name of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate (CID 71653328) is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate?
The canonical SMILES for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate is CCCCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC.
What is the InChIKey of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate?
The InChIKey is OXBARZAKABIPSU-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H30O6/c1-6-7-8-25(29)32-24-17-18(10-13-23(24)31-5)9-12-21(28)19-11-14-22(30-4)20-15-16-27(2,3)33-26(19)20/h9-17H,6-8H2,1-5H3/b12-9+.
What are the key properties of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate?
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate has a molecular weight of 450.53 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate is sourced from PubChem (CID 71653328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).