(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate

C19H20O5 — CID 71420117

IUPAC(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(O)c2)cc1
InChIInChI=1S/C19H20O5/c1-2-3-4-11-23-16-8-5-14(6-9-16)19(22)24-17-10-7-15(13-20)18(21)12-17/h5-10,12-13,21H,2-4,11H2,1H3
InChIKeyINWRBOXSCRCMEB-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.99
Rot. Bonds8

About (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate

(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate (PubChem CID 71420117) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate.

Molecular Properties

Compound Name(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
PubChem CID71420117
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(O)c2)cc1
InChIInChI=1S/C19H20O5/c1-2-3-4-11-23-16-8-5-14(6-9-16)19(22)24-17-10-7-15(13-20)18(21)12-17/h5-10,12-13,21H,2-4,11H2,1H3
InChIKeyINWRBOXSCRCMEB-UHFFFAOYSA-N
XLogP3.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
CID 14416252
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid
CID 157129193
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate
CID 177478269
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate?
The IUPAC name of (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate (CID 71420117) is (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate.
What is the SMILES notation for (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate?
The canonical SMILES for (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(O)c2)cc1.
What is the InChIKey of (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate?
The InChIKey is INWRBOXSCRCMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-2-3-4-11-23-16-8-5-14(6-9-16)19(22)24-17-10-7-15(13-20)18(21)12-17/h5-10,12-13,21H,2-4,11H2,1H3.
What are the key properties of (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate?
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate has a molecular weight of 328.36 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate is sourced from PubChem (CID 71420117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).