3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one

C37H28O6 — CID 122215598

IUPAC3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one
SMILESC=CCOc1c(C(c2ccc(-c3ccccc3)cc2)c2c(OCC=C)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C37H28O6/c1-3-22-40-34-27-14-8-10-16-29(27)42-36(38)32(34)31(26-20-18-25(19-21-26)24-12-6-5-7-13-24)33-35(41-23-4-2)28-15-9-11-17-30(28)43-37(33)39/h3-21,31H,1-2,22-23H2
InChIKeyPVEFMDGLVFKCHM-UHFFFAOYSA-N
MW568.63 g/mol
LogP7.88
Rot. Bonds10

About 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one

3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one (PubChem CID 122215598) has the molecular formula C37H28O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one.

Molecular Properties

Compound Name3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one
PubChem CID122215598
Molecular FormulaC37H28O6
Molecular Weight568.63 g/mol
Exact Mass568.19
IUPAC Name3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one
SMILESC=CCOc1c(C(c2ccc(-c3ccccc3)cc2)c2c(OCC=C)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C37H28O6/c1-3-22-40-34-27-14-8-10-16-29(27)42-36(38)32(34)31(26-20-18-25(19-21-26)24-12-6-5-7-13-24)33-35(41-23-4-2)28-15-9-11-17-30(28)43-37(33)39/h3-21,31H,1-2,22-23H2
InChIKeyPVEFMDGLVFKCHM-UHFFFAOYSA-N
XLogP7.88
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54730049
2-[4-[(4-dibenzofuran-2-ylphenyl)-[4-(4-phenylphenyl)phenyl]methyl]phenyl]dibenzofuran
CID 59136885
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
4-hydroxy-3-[3-oxo-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54684642
3-ethenyl-4-phenylchromen-2-one
CID 24787269
4-but-3-enoxy-3-prop-2-enylchromen-2-one
CID 11230601
3-phenyl-4-phenylmethoxychromen-2-one
CID 70697167
3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one
CID 56998907
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one
CID 57291068
4-[4-[4-[bis[4-(3-phenylphenyl)phenyl]methyl]phenyl]phenyl]dibenzofuran
CID 59136660

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one?
The IUPAC name of 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one (CID 122215598) is 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one.
What is the SMILES notation for 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one?
The canonical SMILES for 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one is C=CCOc1c(C(c2ccc(-c3ccccc3)cc2)c2c(OCC=C)c3ccccc3oc2=O)c(=O)oc2ccccc12.
What is the InChIKey of 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one?
The InChIKey is PVEFMDGLVFKCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O6/c1-3-22-40-34-27-14-8-10-16-29(27)42-36(38)32(34)31(26-20-18-25(19-21-26)24-12-6-5-7-13-24)33-35(41-23-4-2)28-15-9-11-17-30(28)43-37(33)39/h3-21,31H,1-2,22-23H2.
What are the key properties of 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one?
3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one has a molecular weight of 568.63 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one is sourced from PubChem (CID 122215598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).