[2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate

C22H22O5 — CID 155420721

IUPAC[2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate
SMILESC=C/C(=C\C/C=C(\C)OC)c1cc(=O)c2cc(OC(=O)C(=C)C)ccc2o1
InChIInChI=1S/C22H22O5/c1-6-16(9-7-8-15(4)25-5)21-13-19(23)18-12-17(10-11-20(18)27-21)26-22(24)14(2)3/h6,8-13H,1-2,7H2,3-5H3/b15-8+,16-9+
InChIKeyJBHPUYOTBNNYSS-BVXMOGEKSA-N
MW366.41 g/mol
LogP4.78
Rot. Bonds7

About [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate

[2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate (PubChem CID 155420721) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate
PubChem CID155420721
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name[2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate
SMILESC=C/C(=C\C/C=C(\C)OC)c1cc(=O)c2cc(OC(=O)C(=C)C)ccc2o1
InChIInChI=1S/C22H22O5/c1-6-16(9-7-8-15(4)25-5)21-13-19(23)18-12-17(10-11-20(18)27-21)26-22(24)14(2)3/h6,8-13H,1-2,7H2,3-5H3/b15-8+,16-9+
InChIKeyJBHPUYOTBNNYSS-BVXMOGEKSA-N
XLogP4.78
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate
CID 134268464
(2,4-dioxo-1,3-benzoxazin-6-yl) ethyl carbonate
CID 165352900
2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one
CID 163300846
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
N-[3-(dimethylamino)propyl]-6-methoxy-4-oxochromene-2-carboxamide
CID 11854024
[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
CID 126523851
6-(3-methoxy-3-oxoprop-1-enyl)-4-oxochromene-2-carboxylic acid
CID 169479732
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422

Frequently Asked Questions

What is the IUPAC name of [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate (CID 155420721) is [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate is C=C/C(=C\C/C=C(\C)OC)c1cc(=O)c2cc(OC(=O)C(=C)C)ccc2o1.
What is the InChIKey of [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate?
The InChIKey is JBHPUYOTBNNYSS-BVXMOGEKSA-N. The full InChI is InChI=1S/C22H22O5/c1-6-16(9-7-8-15(4)25-5)21-13-19(23)18-12-17(10-11-20(18)27-21)26-22(24)14(2)3/h6,8-13H,1-2,7H2,3-5H3/b15-8+,16-9+.
What are the key properties of [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate?
[2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate has a molecular weight of 366.41 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3E,6E)-7-methoxyocta-1,3,6-trien-3-yl]-4-oxochromen-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155420721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).