(4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate

C26H28O4 — CID 139681055

IUPAC(4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate
SMILESCCCOc1ccc(OC(=O)c2ccccc2-c2ccc(C(C)OCC)cc2)cc1
InChIInChI=1S/C26H28O4/c1-4-18-29-22-14-16-23(17-15-22)30-26(27)25-9-7-6-8-24(25)21-12-10-20(11-13-21)19(3)28-5-2/h6-17,19H,4-5,18H2,1-3H3
InChIKeyKDKBLUNNQHRCCL-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.46
Rot. Bonds9

About (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate

(4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate (PubChem CID 139681055) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate
PubChem CID139681055
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate
SMILESCCCOc1ccc(OC(=O)c2ccccc2-c2ccc(C(C)OCC)cc2)cc1
InChIInChI=1S/C26H28O4/c1-4-18-29-22-14-16-23(17-15-22)30-26(27)25-9-7-6-8-24(25)21-12-10-20(11-13-21)19(3)28-5-2/h6-17,19H,4-5,18H2,1-3H3
InChIKeyKDKBLUNNQHRCCL-UHFFFAOYSA-N
XLogP6.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate
CID 54118094
2-(4-propoxyphenyl)benzoic acid
CID 62802761
1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
CID 139693754
[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
CID 56989349
1-propoxy-4-[4-(1-propoxyethyl)phenyl]benzene
CID 139694252
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate
CID 139643909
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate?
The IUPAC name of (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate (CID 139681055) is (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate.
What is the SMILES notation for (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate?
The canonical SMILES for (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate is CCCOc1ccc(OC(=O)c2ccccc2-c2ccc(C(C)OCC)cc2)cc1.
What is the InChIKey of (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate?
The InChIKey is KDKBLUNNQHRCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-4-18-29-22-14-16-23(17-15-22)30-26(27)25-9-7-6-8-24(25)21-12-10-20(11-13-21)19(3)28-5-2/h6-17,19H,4-5,18H2,1-3H3.
What are the key properties of (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate?
(4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate has a molecular weight of 404.51 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate is sourced from PubChem (CID 139681055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).