4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid

C38H28O4 — CID 138857842

IUPAC4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2[C@H](c3ccc(C(=O)O)cc3)[C@@H](c3ccc4ccccc4c3)[C@H]2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C38H28O4/c39-37(40)27-15-11-25(12-16-27)33-34(26-13-17-28(18-14-26)38(41)42)36(32-20-10-24-6-2-4-8-30(24)22-32)35(33)31-19-9-23-5-1-3-7-29(23)21-31/h1-22,33-36H,(H,39,40)(H,41,42)/t33-,34+,35+,36-
InChIKeyCTKVVJXKMTVNCX-IYMPVJEUSA-N
MW548.64 g/mol
LogP8.84
Rot. Bonds6

About 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid

4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid (PubChem CID 138857842) has the molecular formula C38H28O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid
PubChem CID138857842
Molecular FormulaC38H28O4
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC Name4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2[C@H](c3ccc(C(=O)O)cc3)[C@@H](c3ccc4ccccc4c3)[C@H]2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C38H28O4/c39-37(40)27-15-11-25(12-16-27)33-34(26-13-17-28(18-14-26)38(41)42)36(32-20-10-24-6-2-4-8-30(24)22-32)35(33)31-19-9-23-5-1-3-7-29(23)21-31/h1-22,33-36H,(H,39,40)(H,41,42)/t33-,34+,35+,36-
InChIKeyCTKVVJXKMTVNCX-IYMPVJEUSA-N
XLogP8.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-acetyl-2-(4-carboxyphenyl)-4-naphthalen-2-ylcyclobutyl]benzoic acid
CID 155210202
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
naphthalene-2-carboxylic acid
CID 175967775
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
6-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 140990323
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
hexacene-2-carboxylic acid
CID 87430666
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898
naphthalene-2-carboxylic acid;naphthalen-2-ol
CID 161405760
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
anthracene;4-methylbenzoic acid
CID 175030135

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid?
The IUPAC name of 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid (CID 138857842) is 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid is O=C(O)c1ccc([C@@H]2[C@H](c3ccc(C(=O)O)cc3)[C@@H](c3ccc4ccccc4c3)[C@H]2c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid?
The InChIKey is CTKVVJXKMTVNCX-IYMPVJEUSA-N. The full InChI is InChI=1S/C38H28O4/c39-37(40)27-15-11-25(12-16-27)33-34(26-13-17-28(18-14-26)38(41)42)36(32-20-10-24-6-2-4-8-30(24)22-32)35(33)31-19-9-23-5-1-3-7-29(23)21-31/h1-22,33-36H,(H,39,40)(H,41,42)/t33-,34+,35+,36-.
What are the key properties of 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid?
4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid has a molecular weight of 548.64 g/mol, XLogP of 8.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,3S,4R)-2-(4-carboxyphenyl)-3,4-dinaphthalen-2-ylcyclobutyl]benzoic acid is sourced from PubChem (CID 138857842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).