4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid

C30H24O5 — CID 155629651

IUPAC4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
SMILESCC(=O)[C@@H]1[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2ccc(OC=O)cc2)[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C30H24O5/c1-18(32)26-27(20-7-9-22(10-8-20)30(33)34)28(21-12-14-25(15-13-21)35-17-31)29(26)24-11-6-19-4-2-3-5-23(19)16-24/h2-17,26-29H,1H3,(H,33,34)/t26-,27-,28-,29-/m1/s1
InChIKeyJBMPILXBWBMMGW-CXDXLJMYSA-N
MW464.52 g/mol
LogP5.94
Rot. Bonds7

About 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid

4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid (PubChem CID 155629651) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
PubChem CID155629651
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
SMILESCC(=O)[C@@H]1[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2ccc(OC=O)cc2)[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C30H24O5/c1-18(32)26-27(20-7-9-22(10-8-20)30(33)34)28(21-12-14-25(15-13-21)35-17-31)29(26)24-11-6-19-4-2-3-5-23(19)16-24/h2-17,26-29H,1H3,(H,33,34)/t26-,27-,28-,29-/m1/s1
InChIKeyJBMPILXBWBMMGW-CXDXLJMYSA-N
XLogP5.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2S,3R,4S)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155629656
4-[(1R,2R,3R,4R)-2-acetyl-4-(6-formyloxynaphthalen-2-yl)-3-phenylcyclobutyl]benzoic acid
CID 155629627
4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155210202
4-[(1S,2R,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629634
4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid
CID 138857842
4-[(1R,2S,3R,4S)-2-acetyl-3-benzoyl-4-(4-formyloxyphenyl)cyclobutyl]benzoic acid;4-[(E)-3-oxobut-1-enyl]benzoic acid;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 158272562
4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629640
4-[(1R)-3-acetyl-2-(4-carboxyphenyl)-4-phenylcyclobutyl]-3-fluorobenzoic acid
CID 155223276
4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
CID 162704125
6-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 140990323
naphthalene-2-carboxylic acid
CID 175967775
2-(1-phenoxyprop-1-en-2-yl)naphthalene
CID 175768409

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid?
The IUPAC name of 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid (CID 155629651) is 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid is CC(=O)[C@@H]1[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2ccc(OC=O)cc2)[C@@H]1c1ccc2ccccc2c1.
What is the InChIKey of 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid?
The InChIKey is JBMPILXBWBMMGW-CXDXLJMYSA-N. The full InChI is InChI=1S/C30H24O5/c1-18(32)26-27(20-7-9-22(10-8-20)30(33)34)28(21-12-14-25(15-13-21)35-17-31)29(26)24-11-6-19-4-2-3-5-23(19)16-24/h2-17,26-29H,1H3,(H,33,34)/t26-,27-,28-,29-/m1/s1.
What are the key properties of 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid?
4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,3S,4R)-2-acetyl-4-(4-formyloxyphenyl)-3-naphthalen-2-ylcyclobutyl]benzoic acid is sourced from PubChem (CID 155629651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).