2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde

C17H16F2O4 — CID 159275151

IUPAC2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde
SMILESCCOC(C(=O)O)c1ccc(F)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C10H11FO3.C7H5FO/c1-2-14-9(10(12)13)7-3-5-8(11)6-4-7;8-7-3-1-6(5-9)2-4-7/h3-6,9H,2H2,1H3,(H,12,13);1-5H
InChIKeyKYFFMESCWBJINB-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.63
Rot. Bonds5

About 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde

2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde (PubChem CID 159275151) has the molecular formula C17H16F2O4 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde
PubChem CID159275151
Molecular FormulaC17H16F2O4
Molecular Weight322.31 g/mol
Exact Mass322.10
IUPAC Name2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde
SMILESCCOC(C(=O)O)c1ccc(F)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C10H11FO3.C7H5FO/c1-2-14-9(10(12)13)7-3-5-8(11)6-4-7;8-7-3-1-6(5-9)2-4-7/h3-6,9H,2H2,1H3,(H,12,13);1-5H
InChIKeyKYFFMESCWBJINB-UHFFFAOYSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-2-(4-hydroxyphenyl)acetic acid
CID 70349017
2-ethoxy-2-(3-fluorophenyl)acetic acid
CID 68560749
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethane-1,2-diol;4-fluorobenzaldehyde
CID 175223595
3-ethoxy-2-(4-fluorophenyl)propanoic acid
CID 103984158
1-(2,5-difluorophenyl)-2-ethoxy-2-phenylethanone
CID 116751709
2-ethoxy-1-(3-fluorophenyl)-2-phenylethanone
CID 116751792
1-(2-chloro-5-fluorophenyl)-2-ethoxy-2-phenylethanone
CID 105394415
4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
CID 159204345
(2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid
CID 90729397

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde?
The IUPAC name of 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde (CID 159275151) is 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde.
What is the SMILES notation for 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde?
The canonical SMILES for 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde is CCOC(C(=O)O)c1ccc(F)cc1.O=Cc1ccc(F)cc1.
What is the InChIKey of 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde?
The InChIKey is KYFFMESCWBJINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3.C7H5FO/c1-2-14-9(10(12)13)7-3-5-8(11)6-4-7;8-7-3-1-6(5-9)2-4-7/h3-6,9H,2H2,1H3,(H,12,13);1-5H.
What are the key properties of 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde?
2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde has a molecular weight of 322.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(4-fluorophenyl)acetic acid;4-fluorobenzaldehyde is sourced from PubChem (CID 159275151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).