1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene

C25H30O — CID 142007878

IUPAC1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene
SMILESC/C=C\C(=C/C)\C(CC)=C(\c1ccccc1)c1ccc(OCCC)cc1
InChIInChI=1S/C25H30O/c1-5-12-20(7-3)24(8-4)25(21-13-10-9-11-14-21)22-15-17-23(18-16-22)26-19-6-2/h5,7,9-18H,6,8,19H2,1-4H3/b12-5-,20-7+,25-24-
InChIKeyUYRAZDOTMGSDIK-QDBKTOKVSA-N
MW346.51 g/mol
LogP7.21
Rot. Bonds8

About 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene

1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene (PubChem CID 142007878) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene.

Molecular Properties

Compound Name1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene
PubChem CID142007878
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene
SMILESC/C=C\C(=C/C)\C(CC)=C(\c1ccccc1)c1ccc(OCCC)cc1
InChIInChI=1S/C25H30O/c1-5-12-20(7-3)24(8-4)25(21-13-10-9-11-14-21)22-15-17-23(18-16-22)26-19-6-2/h5,7,9-18H,6,8,19H2,1-4H3/b12-5-,20-7+,25-24-
InChIKeyUYRAZDOTMGSDIK-QDBKTOKVSA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene?
The IUPAC name of 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene (CID 142007878) is 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene.
What is the SMILES notation for 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene?
The canonical SMILES for 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene is C/C=C\C(=C/C)\C(CC)=C(\c1ccccc1)c1ccc(OCCC)cc1.
What is the InChIKey of 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene?
The InChIKey is UYRAZDOTMGSDIK-QDBKTOKVSA-N. The full InChI is InChI=1S/C25H30O/c1-5-12-20(7-3)24(8-4)25(21-13-10-9-11-14-21)22-15-17-23(18-16-22)26-19-6-2/h5,7,9-18H,6,8,19H2,1-4H3/b12-5-,20-7+,25-24-.
What are the key properties of 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene?
1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene has a molecular weight of 346.51 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]-4-propoxybenzene is sourced from PubChem (CID 142007878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).