2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid

C32H28O4 — CID 141045503

IUPAC2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1(C(Cc2ccccc2)C(=O)O)c2ccccc2Cc2ccccc21
InChIInChI=1S/C32H28O4/c33-30(34)28(19-22-11-3-1-4-12-22)32(29(31(35)36)20-23-13-5-2-6-14-23)26-17-9-7-15-24(26)21-25-16-8-10-18-27(25)32/h1-18,28-29H,19-21H2,(H,33,34)(H,35,36)
InChIKeyKROBBOMZOGBQLE-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.76
Rot. Bonds8

About 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid

2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid (PubChem CID 141045503) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid
PubChem CID141045503
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Name2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1(C(Cc2ccccc2)C(=O)O)c2ccccc2Cc2ccccc21
InChIInChI=1S/C32H28O4/c33-30(34)28(19-22-11-3-1-4-12-22)32(29(31(35)36)20-23-13-5-2-6-14-23)26-17-9-7-15-24(26)21-25-16-8-10-18-27(25)32/h1-18,28-29H,19-21H2,(H,33,34)(H,35,36)
InChIKeyKROBBOMZOGBQLE-UHFFFAOYSA-N
XLogP5.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[9-(1-carboxybutyl)-10H-anthracen-9-yl]pentanoic acid
CID 151931048
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(7R)-7-benzylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid
CID 125469336
1,3-diphenylpropan-2-ylsilane
CID 123615026
3-phenyl-2-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
CID 120580722
ethane;methane;10,10'-spirobi[9H-anthracene]
CID 157229277
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid (CID 141045503) is 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)C1(C(Cc2ccccc2)C(=O)O)c2ccccc2Cc2ccccc21.
What is the InChIKey of 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid?
The InChIKey is KROBBOMZOGBQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O4/c33-30(34)28(19-22-11-3-1-4-12-22)32(29(31(35)36)20-23-13-5-2-6-14-23)26-17-9-7-15-24(26)21-25-16-8-10-18-27(25)32/h1-18,28-29H,19-21H2,(H,33,34)(H,35,36).
What are the key properties of 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid?
2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-carboxy-2-phenylethyl)-10H-anthracen-9-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 141045503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).