benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate

C26H22O7 — CID 134911539

IUPACbenzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate
SMILESCOc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H22O7/c1-29-18-11-9-17(10-12-18)25-23(26(28)32-15-16-7-5-4-6-8-16)24(27)22-20(31-3)13-19(30-2)14-21(22)33-25/h4-14H,15H2,1-3H3
InChIKeyRZBXPBGGJJYEIH-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.84
Rot. Bonds7

About benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate

benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate (PubChem CID 134911539) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate
PubChem CID134911539
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Namebenzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate
SMILESCOc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H22O7/c1-29-18-11-9-17(10-12-18)25-23(26(28)32-15-16-7-5-4-6-8-16)24(27)22-20(31-3)13-19(30-2)14-21(22)33-25/h4-14H,15H2,1-3H3
InChIKeyRZBXPBGGJJYEIH-UHFFFAOYSA-N
XLogP4.84
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2-phenylethoxy)chromen-4-one
CID 59838501
methyl 4-oxo-2-(4-phenylmethoxyphenyl)chromene-3-carboxylate
CID 14791371
[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl] 2-(4-phenylphenyl)acetate
CID 46702115
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-7-phenylmethoxychromen-4-one
CID 91601169
benzyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 71614908
3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 15965500
5,7-dimethoxy-2-(2-oxochromen-3-yl)-3-phenylchromen-4-one
CID 102256311
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443

Frequently Asked Questions

What is the IUPAC name of benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate?
The IUPAC name of benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate (CID 134911539) is benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate.
What is the SMILES notation for benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate?
The canonical SMILES for benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate is COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate?
The InChIKey is RZBXPBGGJJYEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7/c1-29-18-11-9-17(10-12-18)25-23(26(28)32-15-16-7-5-4-6-8-16)24(27)22-20(31-3)13-19(30-2)14-21(22)33-25/h4-14H,15H2,1-3H3.
What are the key properties of benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate?
benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carboxylate is sourced from PubChem (CID 134911539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).