2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate

C31H30O4 — CID 90367466

IUPAC2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC)c1ccc(OC2Cc3c(c4ccccc4c4ccccc34)O2)cc1
InChIInChI=1S/C31H30O4/c1-5-18-31(4,35-30(32)20(2)3)21-14-16-22(17-15-21)33-28-19-27-25-12-7-6-10-23(25)24-11-8-9-13-26(24)29(27)34-28/h6-17,28H,2,5,18-19H2,1,3-4H3
InChIKeyXFPNXDAFSKCYEX-UHFFFAOYSA-N
MW466.58 g/mol
LogP7.47
Rot. Bonds7

About 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate

2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate (PubChem CID 90367466) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate
PubChem CID90367466
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC)c1ccc(OC2Cc3c(c4ccccc4c4ccccc34)O2)cc1
InChIInChI=1S/C31H30O4/c1-5-18-31(4,35-30(32)20(2)3)21-14-16-22(17-15-21)33-28-19-27-25-12-7-6-10-23(25)24-11-8-9-13-26(24)29(27)34-28/h6-17,28H,2,5,18-19H2,1,3-4H3
InChIKeyXFPNXDAFSKCYEX-UHFFFAOYSA-N
XLogP7.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate (CID 90367466) is 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCC)c1ccc(OC2Cc3c(c4ccccc4c4ccccc34)O2)cc1.
What is the InChIKey of 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate?
The InChIKey is XFPNXDAFSKCYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4/c1-5-18-31(4,35-30(32)20(2)3)21-14-16-22(17-15-21)33-28-19-27-25-12-7-6-10-23(25)24-11-8-9-13-26(24)29(27)34-28/h6-17,28H,2,5,18-19H2,1,3-4H3.
What are the key properties of 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate?
2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate has a molecular weight of 466.58 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydrophenanthro[9,10-b]furan-2-yloxy)phenyl]pentan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 90367466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).