(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate

C26H12Br4O7 — CID 100979687

IUPAC(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(OC(=O)C=C)c1Br)C21OC(=O)c2ccccc21
InChIInChI=1S/C26H12Br4O7/c1-3-17(31)34-23-15(27)9-13-21(19(23)29)36-22-14(10-16(28)24(20(22)30)35-18(32)4-2)26(13)12-8-6-5-7-11(12)25(33)37-26/h3-10H,1-2H2
InChIKeyBXVCMLOGNTZZRN-UHFFFAOYSA-N
MW755.99 g/mol
LogP7.49
Rot. Bonds4

About (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate

(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate (PubChem CID 100979687) has the molecular formula C26H12Br4O7 and a molecular weight of 755.99 g/mol. Its IUPAC name is (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate.

Molecular Properties

Compound Name(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate
PubChem CID100979687
Molecular FormulaC26H12Br4O7
Molecular Weight755.99 g/mol
Exact Mass751.73
IUPAC Name(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(OC(=O)C=C)c1Br)C21OC(=O)c2ccccc21
InChIInChI=1S/C26H12Br4O7/c1-3-17(31)34-23-15(27)9-13-21(19(23)29)36-22-14(10-16(28)24(20(22)30)35-18(32)4-2)26(13)12-8-6-5-7-11(12)25(33)37-26/h3-10H,1-2H2
InChIKeyBXVCMLOGNTZZRN-UHFFFAOYSA-N
XLogP7.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154825144
2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 4677702
1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 156905114
(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
CID 22625259
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884
(2',7'-dibromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury;hydrate
CID 4564401
disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 102462628
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
CID 169432650
acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
CID 11979400
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)
CID 67042721
(2,6-dibromophenyl) prop-2-enoate
CID 91415970
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463

Frequently Asked Questions

What is the IUPAC name of (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate?
The IUPAC name of (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate (CID 100979687) is (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate.
What is the SMILES notation for (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate?
The canonical SMILES for (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate is C=CC(=O)Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(OC(=O)C=C)c1Br)C21OC(=O)c2ccccc21.
What is the InChIKey of (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate?
The InChIKey is BXVCMLOGNTZZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Br4O7/c1-3-17(31)34-23-15(27)9-13-21(19(23)29)36-22-14(10-16(28)24(20(22)30)35-18(32)4-2)26(13)12-8-6-5-7-11(12)25(33)37-26/h3-10H,1-2H2.
What are the key properties of (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate?
(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate has a molecular weight of 755.99 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate is sourced from PubChem (CID 100979687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).