3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol

C21H24O2 — CID 87853239

IUPAC3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol
SMILESCCCCCOC(=Cc1ccccc1)C(O)=Cc1ccccc1
InChIInChI=1S/C21H24O2/c1-2-3-10-15-23-21(17-19-13-8-5-9-14-19)20(22)16-18-11-6-4-7-12-18/h4-9,11-14,16-17,22H,2-3,10,15H2,1H3
InChIKeyHRLGAJDCAWKBFB-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.83
Rot. Bonds8

About 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol

3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol (PubChem CID 87853239) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol.

Molecular Properties

Compound Name3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol
PubChem CID87853239
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol
SMILESCCCCCOC(=Cc1ccccc1)C(O)=Cc1ccccc1
InChIInChI=1S/C21H24O2/c1-2-3-10-15-23-21(17-19-13-8-5-9-14-19)20(22)16-18-11-6-4-7-12-18/h4-9,11-14,16-17,22H,2-3,10,15H2,1H3
InChIKeyHRLGAJDCAWKBFB-UHFFFAOYSA-N
XLogP5.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
(2-butoxy-2-methoxyethenyl)benzene
CID 159522831
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 22557668
[(Z)-2-ethoxynon-1-enyl]benzene
CID 134932446
ethyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 141374612

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol?
The IUPAC name of 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol (CID 87853239) is 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol.
What is the SMILES notation for 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol?
The canonical SMILES for 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol is CCCCCOC(=Cc1ccccc1)C(O)=Cc1ccccc1.
What is the InChIKey of 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol?
The InChIKey is HRLGAJDCAWKBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-2-3-10-15-23-21(17-19-13-8-5-9-14-19)20(22)16-18-11-6-4-7-12-18/h4-9,11-14,16-17,22H,2-3,10,15H2,1H3.
What are the key properties of 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol?
3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol has a molecular weight of 308.42 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol is sourced from PubChem (CID 87853239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).