4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid

C18H16O4 — CID 155629640

IUPAC4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid
SMILESO=COc1ccc([C@@H]2CC[C@H]2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H16O4/c19-11-22-15-7-5-13(6-8-15)17-10-9-16(17)12-1-3-14(4-2-12)18(20)21/h1-8,11,16-17H,9-10H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyYWIPOPPNDMYBMU-IRXDYDNUSA-N
MW296.32 g/mol
LogP3.58
Rot. Bonds5

About 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid

4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid (PubChem CID 155629640) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid
PubChem CID155629640
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid
SMILESO=COc1ccc([C@@H]2CC[C@H]2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H16O4/c19-11-22-15-7-5-13(6-8-15)17-10-9-16(17)12-1-3-14(4-2-12)18(20)21/h1-8,11,16-17H,9-10H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyYWIPOPPNDMYBMU-IRXDYDNUSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.58
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

4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
CID 162704125
4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629634
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
CID 158262910
4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155629651
4-[(1R,2S,3R,4S)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155629656
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
CID 124506637
4-[13-(4-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 58301299
[4-(2-hydroxy-2-methylpropanoyl)phenyl] formate
CID 118441613
4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid
CID 58298285
4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid
CID 155629627

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid?
The IUPAC name of 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid (CID 155629640) is 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid.
What is the SMILES notation for 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid?
The canonical SMILES for 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid is O=COc1ccc([C@@H]2CC[C@H]2c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid?
The InChIKey is YWIPOPPNDMYBMU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H16O4/c19-11-22-15-7-5-13(6-8-15)17-10-9-16(17)12-1-3-14(4-2-12)18(20)21/h1-8,11,16-17H,9-10H2,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid?
4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid is sourced from PubChem (CID 155629640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).