[8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate

C28H23FO6 — CID 70149727

IUPAC[8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(=O)c2cccc(/C=C/c3ccc(OCCCCc4ccc(F)cc4)cc3)c2o1
InChIInChI=1S/C28H23FO6/c29-22-13-8-19(9-14-22)4-1-2-17-33-23-15-10-20(11-16-23)7-12-21-5-3-6-24-25(30)18-26(34-27(21)24)35-28(31)32/h3,5-16,18H,1-2,4,17H2,(H,31,32)/b12-7+
InChIKeyNEAJIRZBSAVQAD-KPKJPENVSA-N
MW474.48 g/mol
LogP6.56
Rot. Bonds9

About [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate

[8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate (PubChem CID 70149727) has the molecular formula C28H23FO6 and a molecular weight of 474.48 g/mol. Its IUPAC name is [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate
PubChem CID70149727
Molecular FormulaC28H23FO6
Molecular Weight474.48 g/mol
Exact Mass474.15
IUPAC Name[8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(=O)c2cccc(/C=C/c3ccc(OCCCCc4ccc(F)cc4)cc3)c2o1
InChIInChI=1S/C28H23FO6/c29-22-13-8-19(9-14-22)4-1-2-17-33-23-15-10-20(11-16-23)7-12-21-5-3-6-24-25(30)18-26(34-27(21)24)35-28(31)32/h3,5-16,18H,1-2,4,17H2,(H,31,32)/b12-7+
InChIKeyNEAJIRZBSAVQAD-KPKJPENVSA-N
XLogP6.56
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
CID 10322977
4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68691107
2-[(4-methoxyphenyl)methoxy]-1-nitro-3-[(Z)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]benzene
CID 68509806
1-(3-carboxypropyl)-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indole-2-carboxylic acid
CID 68696850
ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate
CID 142642799
2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene
CID 123190962
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
CID 139602199
4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
CID 87614238
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68696349
4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
CID 173480006

Frequently Asked Questions

What is the IUPAC name of [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate?
The IUPAC name of [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate (CID 70149727) is [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate.
What is the SMILES notation for [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate?
The canonical SMILES for [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate is O=C(O)Oc1cc(=O)c2cccc(/C=C/c3ccc(OCCCCc4ccc(F)cc4)cc3)c2o1.
What is the InChIKey of [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate?
The InChIKey is NEAJIRZBSAVQAD-KPKJPENVSA-N. The full InChI is InChI=1S/C28H23FO6/c29-22-13-8-19(9-14-22)4-1-2-17-33-23-15-10-20(11-16-23)7-12-21-5-3-6-24-25(30)18-26(34-27(21)24)35-28(31)32/h3,5-16,18H,1-2,4,17H2,(H,31,32)/b12-7+.
What are the key properties of [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate?
[8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate has a molecular weight of 474.48 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-4-oxochromen-2-yl] hydrogen carbonate is sourced from PubChem (CID 70149727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).