3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid

C39H30O4 — CID 155712883

IUPAC3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)c2cc(-c3cccc4ccccc34)ccc2-c2ccc(-c3cccc4ccccc34)cc21
InChIInChI=1S/C39H30O4/c40-37(41)19-21-39(22-20-38(42)43)35-23-27(31-13-5-9-25-7-1-3-11-29(25)31)15-17-33(35)34-18-16-28(24-36(34)39)32-14-6-10-26-8-2-4-12-30(26)32/h1-18,23-24H,19-22H2,(H,40,41)(H,42,43)
InChIKeyGLYNWSDUJKAWHS-UHFFFAOYSA-N
MW562.67 g/mol
LogP9.32
Rot. Bonds8

About 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid

3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid (PubChem CID 155712883) has the molecular formula C39H30O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid
PubChem CID155712883
Molecular FormulaC39H30O4
Molecular Weight562.67 g/mol
Exact Mass562.21
IUPAC Name3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)c2cc(-c3cccc4ccccc34)ccc2-c2ccc(-c3cccc4ccccc34)cc21
InChIInChI=1S/C39H30O4/c40-37(41)19-21-39(22-20-38(42)43)35-23-27(31-13-5-9-25-7-1-3-11-29(25)31)15-17-33(35)34-18-16-28(24-36(34)39)32-14-6-10-26-8-2-4-12-30(26)32/h1-18,23-24H,19-22H2,(H,40,41)(H,42,43)
InChIKeyGLYNWSDUJKAWHS-UHFFFAOYSA-N
XLogP9.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dinaphthalen-1-ylphenyl)-7-[7-(3,5-dinaphthalen-1-ylphenyl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene
CID 58880878
2-naphthalen-1-yl-9,9-diphenylfluorene;hydroiodide
CID 144939232
1-[9-(2-hydroxynaphthalen-1-yl)-2,7-dinaphthalen-1-ylfluoren-9-yl]naphthalen-2-ol
CID 176888059
9,9-dimethyl-2-(3-naphthalen-1-ylphenyl)-7-[4-[4-[4-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]fluorene
CID 58881002
2-[3-(3-naphthalen-1-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591181
2-[9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluorene
CID 123969680
9,9-dimethyl-7-naphthalen-1-ylfluoren-2-amine
CID 121321735
2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
CID 140873354
2-[9-(2-hydroxyethyl)-2,7-bis(3-naphthalen-2-ylphenyl)fluoren-9-yl]ethanol
CID 162688543
4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene
CID 166060127
2-[3-[4-[3-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9-diphenylfluorene
CID 154591147
9,9,10,10-tetramethyl-2,6-dinaphthalen-1-ylanthracene
CID 59649099

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid?
The IUPAC name of 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid (CID 155712883) is 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid.
What is the SMILES notation for 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid?
The canonical SMILES for 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid is O=C(O)CCC1(CCC(=O)O)c2cc(-c3cccc4ccccc34)ccc2-c2ccc(-c3cccc4ccccc34)cc21.
What is the InChIKey of 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid?
The InChIKey is GLYNWSDUJKAWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O4/c40-37(41)19-21-39(22-20-38(42)43)35-23-27(31-13-5-9-25-7-1-3-11-29(25)31)15-17-33(35)34-18-16-28(24-36(34)39)32-14-6-10-26-8-2-4-12-30(26)32/h1-18,23-24H,19-22H2,(H,40,41)(H,42,43).
What are the key properties of 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid?
3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid has a molecular weight of 562.67 g/mol, XLogP of 9.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid is sourced from PubChem (CID 155712883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).