6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one

C50H38O12 — CID 167616168

IUPAC6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1.COc1ccc(-c2cc(=O)c3ccccc3o2)cc1.COc1ccc2c(=O)c(-c3ccc(C(=O)O)cc3)coc2c1
InChIInChI=1S/C17H12O5.C17H14O4.C16H12O3/c1-21-12-6-7-13-15(8-12)22-9-14(16(13)18)10-2-4-11(5-3-10)17(19)20;1-19-12-5-3-11(4-6-12)17-10-15(18)14-9-13(20-2)7-8-16(14)21-17;1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9H,1H3,(H,19,20);3-10H,1-2H3;2-10H,1H3
InChIKeyLTPUPPCEBRTLEP-UHFFFAOYSA-N
MW830.84 g/mol
LogP10.11
Rot. Bonds8

About 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one

6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one (PubChem CID 167616168) has the molecular formula C50H38O12 and a molecular weight of 830.84 g/mol. Its IUPAC name is 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one
PubChem CID167616168
Molecular FormulaC50H38O12
Molecular Weight830.84 g/mol
Exact Mass830.24
IUPAC Name6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1.COc1ccc(-c2cc(=O)c3ccccc3o2)cc1.COc1ccc2c(=O)c(-c3ccc(C(=O)O)cc3)coc2c1
InChIInChI=1S/C17H12O5.C17H14O4.C16H12O3/c1-21-12-6-7-13-15(8-12)22-9-14(16(13)18)10-2-4-11(5-3-10)17(19)20;1-19-12-5-3-11(4-6-12)17-10-15(18)14-9-13(20-2)7-8-16(14)21-17;1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9H,1H3,(H,19,20);3-10H,1-2H3;2-10H,1H3
InChIKeyLTPUPPCEBRTLEP-UHFFFAOYSA-N
XLogP10.11
TPSA164.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.84
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
6-methoxy-2-phenylchromen-4-one;hydrate
CID 174958280
2-(6-methoxynaphthalen-2-yl)chromen-4-one
CID 132606136
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
2-(4-acetylphenyl)chromen-4-one
CID 66553887
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
4-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568776
6-methoxy-2-naphthalen-1-ylchromen-4-one
CID 101199267
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 108730745
N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163172406

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one (CID 167616168) is 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1.COc1ccc(-c2cc(=O)c3ccccc3o2)cc1.COc1ccc2c(=O)c(-c3ccc(C(=O)O)cc3)coc2c1.
What is the InChIKey of 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is LTPUPPCEBRTLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5.C17H14O4.C16H12O3/c1-21-12-6-7-13-15(8-12)22-9-14(16(13)18)10-2-4-11(5-3-10)17(19)20;1-19-12-5-3-11(4-6-12)17-10-15(18)14-9-13(20-2)7-8-16(14)21-17;1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9H,1H3,(H,19,20);3-10H,1-2H3;2-10H,1H3.
What are the key properties of 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one?
6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 830.84 g/mol, XLogP of 10.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-methoxyphenyl)chromen-4-one;4-(7-methoxy-4-oxochromen-3-yl)benzoic acid;2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 167616168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).