[4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate

C23H22O5 — CID 101367521

IUPAC[4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate
SMILESCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(=O)oc3)cc2)cc1
InChIInChI=1S/C23H22O5/c1-2-3-4-15-26-20-10-5-17(6-11-20)18-7-12-21(13-8-18)28-23(25)19-9-14-22(24)27-16-19/h5-14,16H,2-4,15H2,1H3
InChIKeyNKZXFCLWTVHMAW-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.09
Rot. Bonds8

About [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate

[4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate (PubChem CID 101367521) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate
PubChem CID101367521
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name[4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate
SMILESCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(=O)oc3)cc2)cc1
InChIInChI=1S/C23H22O5/c1-2-3-4-15-26-20-10-5-17(6-11-20)18-7-12-21(13-8-18)28-23(25)19-9-14-22(24)27-16-19/h5-14,16H,2-4,15H2,1H3
InChIKeyNKZXFCLWTVHMAW-UHFFFAOYSA-N
XLogP5.09
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-pentoxyphenyl) 6-oxopyran-3-carboxylate
CID 86058446
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate?
The IUPAC name of [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate (CID 101367521) is [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate.
What is the SMILES notation for [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate?
The canonical SMILES for [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate is CCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(=O)oc3)cc2)cc1.
What is the InChIKey of [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate?
The InChIKey is NKZXFCLWTVHMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-2-3-4-15-26-20-10-5-17(6-11-20)18-7-12-21(13-8-18)28-23(25)19-9-14-22(24)27-16-19/h5-14,16H,2-4,15H2,1H3.
What are the key properties of [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate?
[4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate is sourced from PubChem (CID 101367521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).