(4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate

C33H24O6 — CID 59695780

IUPAC(4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate
SMILESC=CC(=O)c1ccc(OCOc2ccc3c(c2)Cc2cc(C(=O)Oc4ccc(C(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C33H24O6/c1-3-31(34)21-5-10-26(11-6-21)37-20-38-28-14-16-30-25(19-28)18-24-17-23(9-15-29(24)30)33(36)39-27-12-7-22(8-13-27)32(35)4-2/h3-17,19H,1-2,18,20H2
InChIKeyMRDCPGHQEUIPSS-UHFFFAOYSA-N
MW516.55 g/mol
LogP6.63
Rot. Bonds10

About (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate

(4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate (PubChem CID 59695780) has the molecular formula C33H24O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name(4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate
PubChem CID59695780
Molecular FormulaC33H24O6
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name(4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate
SMILESC=CC(=O)c1ccc(OCOc2ccc3c(c2)Cc2cc(C(=O)Oc4ccc(C(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C33H24O6/c1-3-31(34)21-5-10-26(11-6-21)37-20-38-28-14-16-30-25(19-28)18-24-17-23(9-15-29(24)30)33(36)39-27-12-7-22(8-13-27)32(35)4-2/h3-17,19H,1-2,18,20H2
InChIKeyMRDCPGHQEUIPSS-UHFFFAOYSA-N
XLogP6.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenoxy]carbonylphenyl] 4-prop-2-enoylbenzoate
CID 21036102
[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
CID 67863723
[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
CID 67864070
[7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate
CID 23527547
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
[7-[(4-ethoxyphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethoxybenzoate
CID 59431462
[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
CID 58471406
[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate
CID 58895420
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[9-ethyl-7-[[4-(prop-2-enoyloxymethoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 21036156
(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
CID 139883546

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate?
The IUPAC name of (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate (CID 59695780) is (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate.
What is the SMILES notation for (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate?
The canonical SMILES for (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate is C=CC(=O)c1ccc(OCOc2ccc3c(c2)Cc2cc(C(=O)Oc4ccc(C(=O)C=C)cc4)ccc2-3)cc1.
What is the InChIKey of (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate?
The InChIKey is MRDCPGHQEUIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O6/c1-3-31(34)21-5-10-26(11-6-21)37-20-38-28-14-16-30-25(19-28)18-24-17-23(9-15-29(24)30)33(36)39-27-12-7-22(8-13-27)32(35)4-2/h3-17,19H,1-2,18,20H2.
What are the key properties of (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate?
(4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate is sourced from PubChem (CID 59695780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).