2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene

C24H28O4 — CID 54451740

IUPAC2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene
SMILESC=CCOCC#Cc1cc(CCCc2ccccc2)c(OC)c(OC)c1OC
InChIInChI=1S/C24H28O4/c1-5-16-28-17-10-15-21-18-20(14-9-13-19-11-7-6-8-12-19)22(25-2)24(27-4)23(21)26-3/h5-8,11-12,18H,1,9,13-14,16-17H2,2-4H3
InChIKeyIKUJIGGQPKXRDC-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.44
Rot. Bonds10

About 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene

2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene (PubChem CID 54451740) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene
PubChem CID54451740
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene
SMILESC=CCOCC#Cc1cc(CCCc2ccccc2)c(OC)c(OC)c1OC
InChIInChI=1S/C24H28O4/c1-5-16-28-17-10-15-21-18-20(14-9-13-19-11-7-6-8-12-19)22(25-2)24(27-4)23(21)26-3/h5-8,11-12,18H,1,9,13-14,16-17H2,2-4H3
InChIKeyIKUJIGGQPKXRDC-UHFFFAOYSA-N
XLogP4.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene?
The IUPAC name of 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene (CID 54451740) is 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene.
What is the SMILES notation for 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene?
The canonical SMILES for 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene is C=CCOCC#Cc1cc(CCCc2ccccc2)c(OC)c(OC)c1OC.
What is the InChIKey of 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene?
The InChIKey is IKUJIGGQPKXRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-5-16-28-17-10-15-21-18-20(14-9-13-19-11-7-6-8-12-19)22(25-2)24(27-4)23(21)26-3/h5-8,11-12,18H,1,9,13-14,16-17H2,2-4H3.
What are the key properties of 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene?
2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene has a molecular weight of 380.48 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-1-(3-phenylpropyl)-5-(3-prop-2-enoxyprop-1-ynyl)benzene is sourced from PubChem (CID 54451740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).