(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate

C24H18O5 — CID 58178607

IUPAC(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C)cc1
InChIInChI=1S/C24H18O5/c1-14-8-10-17(11-9-14)24(27)29-19-13-21-22(23(26)15(19)2)18(25)12-20(28-21)16-6-4-3-5-7-16/h3-13,26H,1-2H3
InChIKeyDQJKIDYWSXMBBW-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.00
Rot. Bonds3

About (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate

(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate (PubChem CID 58178607) has the molecular formula C24H18O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate
PubChem CID58178607
Molecular FormulaC24H18O5
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Name(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C)cc1
InChIInChI=1S/C24H18O5/c1-14-8-10-17(11-9-14)24(27)29-19-13-21-22(23(26)15(19)2)18(25)12-20(28-21)16-6-4-3-5-7-16/h3-13,26H,1-2H3
InChIKeyDQJKIDYWSXMBBW-UHFFFAOYSA-N
XLogP5.00
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-4-oxo-2-phenylchromen-5-yl) benzoate
CID 11068297
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
(8-methyl-4-oxo-2-phenylchromen-7-yl) benzoate
CID 71602857
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethylchromen-4-one
CID 95048626
methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate
CID 73350464
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
[5,6-bis(diethylcarbamoyloxy)-4-oxo-2-phenylchromen-7-yl] N,N-diethylcarbamate
CID 175640007
6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
CID 11209160
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate?
The IUPAC name of (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate (CID 58178607) is (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate.
What is the SMILES notation for (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate?
The canonical SMILES for (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C)cc1.
What is the InChIKey of (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate?
The InChIKey is DQJKIDYWSXMBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5/c1-14-8-10-17(11-9-14)24(27)29-19-13-21-22(23(26)15(19)2)18(25)12-20(28-21)16-6-4-3-5-7-16/h3-13,26H,1-2H3.
What are the key properties of (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate?
(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate has a molecular weight of 386.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate is sourced from PubChem (CID 58178607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).