7-butoxy-3-(4-heptylphenyl)isochromen-1-one

C26H32O3 — CID 134190942

IUPAC7-butoxy-3-(4-heptylphenyl)isochromen-1-one
SMILESCCCCCCCc1ccc(-c2cc3ccc(OCCCC)cc3c(=O)o2)cc1
InChIInChI=1S/C26H32O3/c1-3-5-7-8-9-10-20-11-13-21(14-12-20)25-18-22-15-16-23(28-17-6-4-2)19-24(22)26(27)29-25/h11-16,18-19H,3-10,17H2,1-2H3
InChIKeyBKHCRGPWAWAFNJ-UHFFFAOYSA-N
MW392.54 g/mol
LogP7.15
Rot. Bonds11

About 7-butoxy-3-(4-heptylphenyl)isochromen-1-one

7-butoxy-3-(4-heptylphenyl)isochromen-1-one (PubChem CID 134190942) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 7-butoxy-3-(4-heptylphenyl)isochromen-1-one.

Molecular Properties

Compound Name7-butoxy-3-(4-heptylphenyl)isochromen-1-one
PubChem CID134190942
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name7-butoxy-3-(4-heptylphenyl)isochromen-1-one
SMILESCCCCCCCc1ccc(-c2cc3ccc(OCCCC)cc3c(=O)o2)cc1
InChIInChI=1S/C26H32O3/c1-3-5-7-8-9-10-20-11-13-21(14-12-20)25-18-22-15-16-23(28-17-6-4-2)19-24(22)26(27)29-25/h11-16,18-19H,3-10,17H2,1-2H3
InChIKeyBKHCRGPWAWAFNJ-UHFFFAOYSA-N
XLogP7.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-7-butoxyisochromen-1-one
CID 70216125
3-(2,3-difluoro-4-propylphenyl)-7-octoxyisochromen-1-one
CID 134190924
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410843
(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
CID 139945725
3-but-3-enyl-7-pentoxyisochromen-1-one
CID 134190663
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
6,16-bis(4-hexylphenyl)-7,11,15-trioxapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 156674973
1-hexoxy-4-pentylbenzene
CID 54277450
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3-(4-heptylphenyl)isochromen-1-one?
The IUPAC name of 7-butoxy-3-(4-heptylphenyl)isochromen-1-one (CID 134190942) is 7-butoxy-3-(4-heptylphenyl)isochromen-1-one.
What is the SMILES notation for 7-butoxy-3-(4-heptylphenyl)isochromen-1-one?
The canonical SMILES for 7-butoxy-3-(4-heptylphenyl)isochromen-1-one is CCCCCCCc1ccc(-c2cc3ccc(OCCCC)cc3c(=O)o2)cc1.
What is the InChIKey of 7-butoxy-3-(4-heptylphenyl)isochromen-1-one?
The InChIKey is BKHCRGPWAWAFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3/c1-3-5-7-8-9-10-20-11-13-21(14-12-20)25-18-22-15-16-23(28-17-6-4-2)19-24(22)26(27)29-25/h11-16,18-19H,3-10,17H2,1-2H3.
What are the key properties of 7-butoxy-3-(4-heptylphenyl)isochromen-1-one?
7-butoxy-3-(4-heptylphenyl)isochromen-1-one has a molecular weight of 392.54 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-(4-heptylphenyl)isochromen-1-one is sourced from PubChem (CID 134190942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).