propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate

C28H25ClO7 — CID 21000621

IUPACpropan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCc2ccc(C(=O)OC(C)C)cc2)cc1OC
InChIInChI=1S/C28H25ClO7/c1-16(2)35-28(31)18-7-5-17(6-8-18)15-34-27-25(30)21-14-20(29)10-12-22(21)36-26(27)19-9-11-23(32-3)24(13-19)33-4/h5-14,16H,15H2,1-4H3
InChIKeyNLOXFSPDHLPDGM-UHFFFAOYSA-N
MW508.95 g/mol
LogP6.27
Rot. Bonds8

About propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate

propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 21000621) has the molecular formula C28H25ClO7 and a molecular weight of 508.95 g/mol. Its IUPAC name is propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
PubChem CID21000621
Molecular FormulaC28H25ClO7
Molecular Weight508.95 g/mol
Exact Mass508.13
IUPAC Namepropan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCc2ccc(C(=O)OC(C)C)cc2)cc1OC
InChIInChI=1S/C28H25ClO7/c1-16(2)35-28(31)18-7-5-17(6-8-18)15-34-27-25(30)21-14-20(29)10-12-22(21)36-26(27)19-9-11-23(32-3)24(13-19)33-4/h5-14,16H,15H2,1-4H3
InChIKeyNLOXFSPDHLPDGM-UHFFFAOYSA-N
XLogP6.27
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.95
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate with MolForge

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Related Compounds

6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
CID 21000610
6-chloro-3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 21000612
3-[(4-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999860
6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678
3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999859
2-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58427526
2-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999721
5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid
CID 21000428
6-chloro-2-(4-chlorophenyl)-3-[(3-chlorophenyl)methoxy]chromen-4-one
CID 21000417
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 7746624
methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate
CID 11397038

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate?
The IUPAC name of propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate (CID 21000621) is propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate is COc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCc2ccc(C(=O)OC(C)C)cc2)cc1OC.
What is the InChIKey of propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate?
The InChIKey is NLOXFSPDHLPDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClO7/c1-16(2)35-28(31)18-7-5-17(6-8-18)15-34-27-25(30)21-14-20(29)10-12-22(21)36-26(27)19-9-11-23(32-3)24(13-19)33-4/h5-14,16H,15H2,1-4H3.
What are the key properties of propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate?
propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 508.95 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 21000621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).