5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one

C27H24O4 — CID 169002909

IUPAC5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one
SMILESCC(C)=CCOc1cc(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C27H24O4/c1-19(2)13-14-29-25-15-22(30-18-20-9-5-3-6-10-20)16-26-27(25)23(28)17-24(31-26)21-11-7-4-8-12-21/h3-13,15-17H,14,18H2,1-2H3
InChIKeyQUPVXOWKKUBIMX-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.38
Rot. Bonds7

About 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one

5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one (PubChem CID 169002909) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one
PubChem CID169002909
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one
SMILESCC(C)=CCOc1cc(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C27H24O4/c1-19(2)13-14-29-25-15-22(30-18-20-9-5-3-6-10-20)16-26-27(25)23(28)17-24(31-26)21-11-7-4-8-12-21/h3-13,15-17H,14,18H2,1-2H3
InChIKeyQUPVXOWKKUBIMX-UHFFFAOYSA-N
XLogP6.38
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247
5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
CID 131859007
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
2-phenyl-5,6-bis(phenylmethoxy)-7-prop-2-enoxychromen-4-one
CID 56649004
2-(4-chlorophenyl)-7-methoxy-5-phenylmethoxychromen-4-one
CID 141293952
5,7-bis(2-ethoxyethoxy)-2-phenylchromen-4-one
CID 141482087
6-hydroxy-2-phenyl-5,7-bis(phenylmethoxy)chromen-4-one
CID 171061853
7-[(4-bromophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one
CID 6029612
2-(3-methylbut-2-enoxy)-4-phenylmethoxybenzaldehyde
CID 56605246
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
5-hydroxy-2-phenyl-6,7-bis(phenylmethoxy)chromen-4-one;2-phenylchromen-4-one
CID 66878364
7-[2-(benzylamino)ethoxy]-5-hydroxy-2-phenylchromen-4-one
CID 46898624

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one?
The IUPAC name of 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one (CID 169002909) is 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one.
What is the SMILES notation for 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one?
The canonical SMILES for 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one is CC(C)=CCOc1cc(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c12.
What is the InChIKey of 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one?
The InChIKey is QUPVXOWKKUBIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-19(2)13-14-29-25-15-22(30-18-20-9-5-3-6-10-20)16-26-27(25)23(28)17-24(31-26)21-11-7-4-8-12-21/h3-13,15-17H,14,18H2,1-2H3.
What are the key properties of 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one?
5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one has a molecular weight of 412.49 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one is sourced from PubChem (CID 169002909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).