9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid

C42H30O6 — CID 158862242

IUPAC9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)c1ccccc1-2.O=C(O)c1cccc2c1Cc1ccccc1-2.OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C14H8O3.C14H10O2.C14H12O/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17;15-14(16)12-7-3-6-11-10-5-2-1-4-9(10)8-13(11)12;15-9-11-5-3-7-13-12-6-2-1-4-10(12)8-14(11)13/h1-7H,(H,16,17);1-7H,8H2,(H,15,16);1-7,15H,8-9H2
InChIKeyJAUIBWLBDFXQJC-UHFFFAOYSA-N
MW630.70 g/mol
LogP8.30
Rot. Bonds3

About 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid

9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid (PubChem CID 158862242) has the molecular formula C42H30O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid.

Molecular Properties

Compound Name9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid
PubChem CID158862242
Molecular FormulaC42H30O6
Molecular Weight630.70 g/mol
Exact Mass630.20
IUPAC Name9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)c1ccccc1-2.O=C(O)c1cccc2c1Cc1ccccc1-2.OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C14H8O3.C14H10O2.C14H12O/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17;15-14(16)12-7-3-6-11-10-5-2-1-4-9(10)8-13(11)12;15-9-11-5-3-7-13-12-6-2-1-4-10(12)8-14(11)13/h1-7H,(H,16,17);1-7H,8H2,(H,15,16);1-7,15H,8-9H2
InChIKeyJAUIBWLBDFXQJC-UHFFFAOYSA-N
XLogP8.30
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(9H-fluoren-1-yl)anthracene-9,10-dione
CID 141480667
9H-fluorene-1-carboxylic acid;9H-fluorene-2,7-dicarboxylic acid
CID 158991215
2-(9H-fluoren-1-yl)acetamide
CID 22939017
9H-fluorene-1-carboxamide
CID 18474131
benzyl 9H-fluorene-1-carboxylate
CID 148546959
2-(9-oxofluoren-1-yl)acetic acid
CID 12692062
3,8-bis(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid
CID 70252314
tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-6-carboxylic acid
CID 13281341
9,10-dihydroanthracene-1,5-dicarboxylic acid
CID 69239993
13-(9H-fluoren-1-yl)tridecanoic acid
CID 175383257
1-ethyl-9H-fluorene;prop-2-enoic acid
CID 175512160
3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid
CID 150629934

Frequently Asked Questions

What is the IUPAC name of 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid?
The IUPAC name of 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid (CID 158862242) is 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid.
What is the SMILES notation for 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid?
The canonical SMILES for 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid is O=C(O)c1cccc2c1C(=O)c1ccccc1-2.O=C(O)c1cccc2c1Cc1ccccc1-2.OCc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid?
The InChIKey is JAUIBWLBDFXQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O3.C14H10O2.C14H12O/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17;15-14(16)12-7-3-6-11-10-5-2-1-4-9(10)8-13(11)12;15-9-11-5-3-7-13-12-6-2-1-4-10(12)8-14(11)13/h1-7H,(H,16,17);1-7H,8H2,(H,15,16);1-7,15H,8-9H2.
What are the key properties of 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid?
9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid has a molecular weight of 630.70 g/mol, XLogP of 8.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid is sourced from PubChem (CID 158862242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).