[4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate

C35H24O12 — CID 163017943

IUPAC[4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate
SMILESCOc1ccc(C(=O)C(c2coc3cc(OC=O)cc(C=O)c3c2=O)C(c2ccc(OC=O)cc2)c2ccc(OC=O)cc2)c(O)c1
InChIInChI=1S/C35H24O12/c1-43-25-10-11-27(29(40)13-25)34(41)33(28-16-44-30-14-26(47-19-39)12-22(15-36)32(30)35(28)42)31(20-2-6-23(7-3-20)45-17-37)21-4-8-24(9-5-21)46-18-38/h2-19,31,33,40H,1H3
InChIKeyHSYYOHDIANVXTA-UHFFFAOYSA-N
MW636.57 g/mol
LogP4.72
Rot. Bonds14

About [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate

[4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate (PubChem CID 163017943) has the molecular formula C35H24O12 and a molecular weight of 636.57 g/mol. Its IUPAC name is [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate.

Molecular Properties

Compound Name[4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate
PubChem CID163017943
Molecular FormulaC35H24O12
Molecular Weight636.57 g/mol
Exact Mass636.13
IUPAC Name[4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate
SMILESCOc1ccc(C(=O)C(c2coc3cc(OC=O)cc(C=O)c3c2=O)C(c2ccc(OC=O)cc2)c2ccc(OC=O)cc2)c(O)c1
InChIInChI=1S/C35H24O12/c1-43-25-10-11-27(29(40)13-25)34(41)33(28-16-44-30-14-26(47-19-39)12-22(15-36)32(30)35(28)42)31(20-2-6-23(7-3-20)45-17-37)21-4-8-24(9-5-21)46-18-38/h2-19,31,33,40H,1H3
InChIKeyHSYYOHDIANVXTA-UHFFFAOYSA-N
XLogP4.72
TPSA172.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-[1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]chromen-4-one
CID 163067771
(2S)-1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one
CID 821427
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833
[5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate
CID 15731457
5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one
CID 21027953
methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate
CID 23151510
2-acetyl-3-hydroxy-5-methoxybenzaldehyde
CID 176717400
5-hydroxy-3-(4-methoxyphenyl)-7-[(4-propan-2-ylphenyl)methoxy]chromen-4-one
CID 163355407
1-(2,4-dimethoxyphenyl)-2-hydroxy-2-(4-hydroxyphenyl)ethanone
CID 91509834
5,7-dihydroxy-4-oxochromene-3-carbaldehyde
CID 130033161
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
N-(7-methoxy-4-oxochromen-3-yl)-2-oxoacetamide
CID 88798490

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate?
The IUPAC name of [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate (CID 163017943) is [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate.
What is the SMILES notation for [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate?
The canonical SMILES for [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate is COc1ccc(C(=O)C(c2coc3cc(OC=O)cc(C=O)c3c2=O)C(c2ccc(OC=O)cc2)c2ccc(OC=O)cc2)c(O)c1.
What is the InChIKey of [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate?
The InChIKey is HSYYOHDIANVXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24O12/c1-43-25-10-11-27(29(40)13-25)34(41)33(28-16-44-30-14-26(47-19-39)12-22(15-36)32(30)35(28)42)31(20-2-6-23(7-3-20)45-17-37)21-4-8-24(9-5-21)46-18-38/h2-19,31,33,40H,1H3.
What are the key properties of [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate?
[4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate has a molecular weight of 636.57 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-formyl-7-formyloxy-4-oxochromen-3-yl)-1-(4-formyloxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-3-oxopropyl]phenyl] formate is sourced from PubChem (CID 163017943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).