3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol

C31H26O6 — CID 175700748

IUPAC3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol
SMILESO=C(O)C=Cc1ccc2c(c1C=CC(=O)O)Cc1ccccc1-2.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C19H14O4.2C6H6O/c20-18(21)9-6-12-5-7-16-14-4-2-1-3-13(14)11-17(16)15(12)8-10-19(22)23;2*7-6-4-2-1-3-5-6/h1-10H,11H2,(H,20,21)(H,22,23);2*1-5,7H
InChIKeyFRNCAIDMDFUBCB-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.24
Rot. Bonds4

About 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol

3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol (PubChem CID 175700748) has the molecular formula C31H26O6 and a molecular weight of 494.54 g/mol. Its IUPAC name is 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol.

Molecular Properties

Compound Name3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol
PubChem CID175700748
Molecular FormulaC31H26O6
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol
SMILESO=C(O)C=Cc1ccc2c(c1C=CC(=O)O)Cc1ccccc1-2.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C19H14O4.2C6H6O/c20-18(21)9-6-12-5-7-16-14-4-2-1-3-13(14)11-17(16)15(12)8-10-19(22)23;2*7-6-4-2-1-3-5-6/h1-10H,11H2,(H,20,21)(H,22,23);2*1-5,7H
InChIKeyFRNCAIDMDFUBCB-UHFFFAOYSA-N
XLogP6.24
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol?
The IUPAC name of 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol (CID 175700748) is 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol.
What is the SMILES notation for 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol?
The canonical SMILES for 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol is O=C(O)C=Cc1ccc2c(c1C=CC(=O)O)Cc1ccccc1-2.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol?
The InChIKey is FRNCAIDMDFUBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4.2C6H6O/c20-18(21)9-6-12-5-7-16-14-4-2-1-3-13(14)11-17(16)15(12)8-10-19(22)23;2*7-6-4-2-1-3-5-6/h1-10H,11H2,(H,20,21)(H,22,23);2*1-5,7H.
What are the key properties of 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol?
3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol has a molecular weight of 494.54 g/mol, XLogP of 6.24, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethenyl)-9H-fluoren-2-yl]prop-2-enoic acid;phenol is sourced from PubChem (CID 175700748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).