3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one

C18H16O4 — CID 143019370

IUPAC3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one
SMILESC/C=C\C(\C=C\C(=O)c1c(O)c2ccccc2oc1=O)=C/C
InChIInChI=1S/C18H16O4/c1-3-7-12(4-2)10-11-14(19)16-17(20)13-8-5-6-9-15(13)22-18(16)21/h3-11,20H,1-2H3/b7-3-,11-10+,12-4+
InChIKeyWEELGMAVVASOSV-RUHUQFOKSA-N
MW296.32 g/mol
LogP3.76
Rot. Bonds4

About 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one

3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one (PubChem CID 143019370) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one
PubChem CID143019370
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one
SMILESC/C=C\C(\C=C\C(=O)c1c(O)c2ccccc2oc1=O)=C/C
InChIInChI=1S/C18H16O4/c1-3-7-12(4-2)10-11-14(19)16-17(20)13-8-5-6-9-15(13)22-18(16)21/h3-11,20H,1-2H3/b7-3-,11-10+,12-4+
InChIKeyWEELGMAVVASOSV-RUHUQFOKSA-N
XLogP3.76
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one
CID 139238888
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54715835
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54736161
(2E,4E,5Z)-4-ethylidene-1-phenylhepta-2,5-dien-1-one
CID 143297607
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
CID 153315843
3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440
4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 59008832
4-methoxy-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
CID 147240010

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one (CID 143019370) is 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one is C/C=C\C(\C=C\C(=O)c1c(O)c2ccccc2oc1=O)=C/C.
What is the InChIKey of 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one?
The InChIKey is WEELGMAVVASOSV-RUHUQFOKSA-N. The full InChI is InChI=1S/C18H16O4/c1-3-7-12(4-2)10-11-14(19)16-17(20)13-8-5-6-9-15(13)22-18(16)21/h3-11,20H,1-2H3/b7-3-,11-10+,12-4+.
What are the key properties of 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one?
3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 143019370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).