(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate

C21H24O4 — CID 54148276

IUPAC(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
SMILESCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H24O4/c1-3-4-5-6-16(2)24-19-13-9-18(10-14-19)21(23)25-20-11-7-17(15-22)8-12-20/h7-16H,3-6H2,1-2H3/t16-/m0/s1
InChIKeyOFXNLAVSANKBQQ-INIZCTEOSA-N
MW340.42 g/mol
LogP5.07
Rot. Bonds9

About (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate

(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate (PubChem CID 54148276) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate.

Molecular Properties

Compound Name(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
PubChem CID54148276
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
SMILESCCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H24O4/c1-3-4-5-6-16(2)24-19-13-9-18(10-14-19)21(23)25-20-11-7-17(15-22)8-12-20/h7-16H,3-6H2,1-2H3/t16-/m0/s1
InChIKeyOFXNLAVSANKBQQ-INIZCTEOSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
(4-pentylphenyl) 4-formylbenzoate
CID 14085632
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate?
The IUPAC name of (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate (CID 54148276) is (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate.
What is the SMILES notation for (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate?
The canonical SMILES for (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate is CCCCC[C@H](C)Oc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1.
What is the InChIKey of (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate?
The InChIKey is OFXNLAVSANKBQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-4-5-6-16(2)24-19-13-9-18(10-14-19)21(23)25-20-11-7-17(15-22)8-12-20/h7-16H,3-6H2,1-2H3/t16-/m0/s1.
What are the key properties of (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate?
(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate has a molecular weight of 340.42 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate is sourced from PubChem (CID 54148276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).