2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate

C39H30O7 — CID 118230441

IUPAC2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc2c(c1)Oc1cc(OCCOC(=O)C=C)ccc1C21c2ccccc2-c2cc3ccccc3cc21
InChIInChI=1S/C39H30O7/c1-3-37(40)44-19-17-42-27-13-15-32-35(23-27)46-36-24-28(43-18-20-45-38(41)4-2)14-16-33(36)39(32)31-12-8-7-11-29(31)30-21-25-9-5-6-10-26(25)22-34(30)39/h3-16,21-24H,1-2,17-20H2
InChIKeyXESGHRLPTSMTLL-UHFFFAOYSA-N
MW610.66 g/mol
LogP7.52
Rot. Bonds10

About 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate

2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate (PubChem CID 118230441) has the molecular formula C39H30O7 and a molecular weight of 610.66 g/mol. Its IUPAC name is 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate
PubChem CID118230441
Molecular FormulaC39H30O7
Molecular Weight610.66 g/mol
Exact Mass610.20
IUPAC Name2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc2c(c1)Oc1cc(OCCOC(=O)C=C)ccc1C21c2ccccc2-c2cc3ccccc3cc21
InChIInChI=1S/C39H30O7/c1-3-37(40)44-19-17-42-27-13-15-32-35(23-27)46-36-24-28(43-18-20-45-38(41)4-2)14-16-33(36)39(32)31-12-8-7-11-29(31)30-21-25-9-5-6-10-26(25)22-34(30)39/h3-16,21-24H,1-2,17-20H2
InChIKeyXESGHRLPTSMTLL-UHFFFAOYSA-N
XLogP7.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2,11-dinaphthalen-2-ylbenzo[b]fluoren-11-yl)naphthalen-2-yl]oxyethyl prop-2-enoate
CID 144924149
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
CID 118230473
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760
2-[4-[11-[4-(2-prop-2-enoyloxyethoxy)phenyl]indeno[1,2-b]quinolin-11-yl]phenoxy]ethyl prop-2-enoate
CID 165377878
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 160842245
[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
CID 146658590
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
2-[4-[9-[3,5-diphenyl-4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]-2,6-diphenylphenoxy]ethyl prop-2-enoate
CID 163736073
2-[4-[3-[4-(2-prop-2-enoyloxyethoxy)phenyl]-1,2-dihydrocyclopenta[b]naphthalen-3-yl]phenoxy]ethyl prop-2-enoate
CID 144703987
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290

Frequently Asked Questions

What is the IUPAC name of 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate (CID 118230441) is 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCOc1ccc2c(c1)Oc1cc(OCCOC(=O)C=C)ccc1C21c2ccccc2-c2cc3ccccc3cc21.
What is the InChIKey of 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate?
The InChIKey is XESGHRLPTSMTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O7/c1-3-37(40)44-19-17-42-27-13-15-32-35(23-27)46-36-24-28(43-18-20-45-38(41)4-2)14-16-33(36)39(32)31-12-8-7-11-29(31)30-21-25-9-5-6-10-26(25)22-34(30)39/h3-16,21-24H,1-2,17-20H2.
What are the key properties of 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate?
2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate has a molecular weight of 610.66 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 118230441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).