3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid

C34H28O5 — CID 121306782

IUPAC3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid
SMILESCC=C1c2ccc(-c3ccccc3CCC(=O)O)cc2C(=O)c2cc(-c3ccccc3CCC(=O)O)ccc21
InChIInChI=1S/C34H28O5/c1-2-25-28-15-11-23(26-9-5-3-7-21(26)13-17-32(35)36)19-30(28)34(39)31-20-24(12-16-29(25)31)27-10-6-4-8-22(27)14-18-33(37)38/h2-12,15-16,19-20H,13-14,17-18H2,1H3,(H,35,36)(H,37,38)
InChIKeyBOAANXPFVRCAKD-UHFFFAOYSA-N
MW516.59 g/mol
LogP7.05
Rot. Bonds8

About 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid

3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid (PubChem CID 121306782) has the molecular formula C34H28O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid
PubChem CID121306782
Molecular FormulaC34H28O5
Molecular Weight516.59 g/mol
Exact Mass516.19
IUPAC Name3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid
SMILESCC=C1c2ccc(-c3ccccc3CCC(=O)O)cc2C(=O)c2cc(-c3ccccc3CCC(=O)O)ccc21
InChIInChI=1S/C34H28O5/c1-2-25-28-15-11-23(26-9-5-3-7-21(26)13-17-32(35)36)19-30(28)34(39)31-20-24(12-16-29(25)31)27-10-6-4-8-22(27)14-18-33(37)38/h2-12,15-16,19-20H,13-14,17-18H2,1H3,(H,35,36)(H,37,38)
InChIKeyBOAANXPFVRCAKD-UHFFFAOYSA-N
XLogP7.05
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173
2-(4-aminophenyl)-10-ethylideneanthracen-9-one
CID 121306780
3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 70566223
2-[2-(3,4-dimethylphenyl)phenyl]acetic acid
CID 82107017
3-[2-[3-(methylsulfamoylamino)-4-phenylphenyl]phenyl]propanamide
CID 122555553
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717
3-(2-amino-4-phenylphenyl)propanoic acid
CID 67367473
3-[2-[4-(carboxymethyl)thiophen-3-yl]phenyl]propanoic acid
CID 174337760
3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane
CID 162130396
2-(9-oxofluoren-2-yl)fluoren-9-one
CID 86119721
3-(3,6-diphenyl-9H-fluoren-1-yl)propanoic acid
CID 155213141
1-phenyl-3-(2-phenylphenyl)propan-1-one
CID 159880463

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid (CID 121306782) is 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid is CC=C1c2ccc(-c3ccccc3CCC(=O)O)cc2C(=O)c2cc(-c3ccccc3CCC(=O)O)ccc21.
What is the InChIKey of 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid?
The InChIKey is BOAANXPFVRCAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O5/c1-2-25-28-15-11-23(26-9-5-3-7-21(26)13-17-32(35)36)19-30(28)34(39)31-20-24(12-16-29(25)31)27-10-6-4-8-22(27)14-18-33(37)38/h2-12,15-16,19-20H,13-14,17-18H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid?
3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid has a molecular weight of 516.59 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-[2-(2-carboxyethyl)phenyl]-10-ethylidene-9-oxoanthracen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 121306782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).