3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid

C31H20O5 — CID 175176320

IUPAC3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)Oc1cc(C=CC(=O)O)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C31H20O5/c32-29(33)15-11-19-9-13-25-27(17-19)36-28-18-20(12-16-30(34)35)10-14-26(28)31(25)23-7-3-1-5-21(23)22-6-2-4-8-24(22)31/h1-18H,(H,32,33)(H,34,35)
InChIKeyXNIITVZMZCFRBJ-UHFFFAOYSA-N
MW472.50 g/mol
LogP6.35
Rot. Bonds4

About 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid

3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid (PubChem CID 175176320) has the molecular formula C31H20O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid
PubChem CID175176320
Molecular FormulaC31H20O5
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)Oc1cc(C=CC(=O)O)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C31H20O5/c32-29(33)15-11-19-9-13-25-27(17-19)36-28-18-20(12-16-30(34)35)10-14-26(28)31(25)23-7-3-1-5-21(23)22-6-2-4-8-24(22)31/h1-18H,(H,32,33)(H,34,35)
InChIKeyXNIITVZMZCFRBJ-UHFFFAOYSA-N
XLogP6.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)prop-2-enoic acid
CID 169461084
boric acid;spiro[fluorene-9,9'-xanthene]
CID 175979012
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,9'-xanthene]
CID 137388643
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate
CID 118230441
(Z)-4-amino-4-oxobut-2-enoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70418508
CID 131855579
CID 131855579
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
azane;3-phenylprop-2-enoic acid
CID 66894546
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982

Frequently Asked Questions

What is the IUPAC name of 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid?
The IUPAC name of 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid (CID 175176320) is 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)Oc1cc(C=CC(=O)O)ccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid?
The InChIKey is XNIITVZMZCFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O5/c32-29(33)15-11-19-9-13-25-27(17-19)36-28-18-20(12-16-30(34)35)10-14-26(28)31(25)23-7-3-1-5-21(23)22-6-2-4-8-24(22)31/h1-18H,(H,32,33)(H,34,35).
What are the key properties of 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid?
3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid has a molecular weight of 472.50 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6'-(2-carboxyethenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]prop-2-enoic acid is sourced from PubChem (CID 175176320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).