1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione

C32H30O8 — CID 10119740

IUPAC1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione
SMILESCOc1cc(O)c(C(=O)CC(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(OC)c1OC
InChIInChI=1S/C32H30O8/c1-36-29-18-26(35)30(32(38-3)31(29)37-2)25(34)17-24(33)23-14-15-27(39-19-21-10-6-4-7-11-21)28(16-23)40-20-22-12-8-5-9-13-22/h4-16,18,35H,17,19-20H2,1-3H3
InChIKeyYNRHKZGLQKAXGM-UHFFFAOYSA-N
MW542.58 g/mol
LogP6.03
Rot. Bonds13

About 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione

1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione (PubChem CID 10119740) has the molecular formula C32H30O8 and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione
PubChem CID10119740
Molecular FormulaC32H30O8
Molecular Weight542.58 g/mol
Exact Mass542.19
IUPAC Name1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione
SMILESCOc1cc(O)c(C(=O)CC(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(OC)c1OC
InChIInChI=1S/C32H30O8/c1-36-29-18-26(35)30(32(38-3)31(29)37-2)25(34)17-24(33)23-14-15-27(39-19-21-10-6-4-7-11-21)28(16-23)40-20-22-12-8-5-9-13-22/h4-16,18,35H,17,19-20H2,1-3H3
InChIKeyYNRHKZGLQKAXGM-UHFFFAOYSA-N
XLogP6.03
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
CID 24750378
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 101165003
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
1-(2,6-dihydroxy-3-methoxy-4-phenylmethoxyphenyl)-2-(4-hydroxyphenyl)ethanone
CID 123553272
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione (CID 10119740) is 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione is COc1cc(O)c(C(=O)CC(=O)c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(OC)c1OC.
What is the InChIKey of 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione?
The InChIKey is YNRHKZGLQKAXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O8/c1-36-29-18-26(35)30(32(38-3)31(29)37-2)25(34)17-24(33)23-14-15-27(39-19-21-10-6-4-7-11-21)28(16-23)40-20-22-12-8-5-9-13-22/h4-16,18,35H,17,19-20H2,1-3H3.
What are the key properties of 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione?
1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione has a molecular weight of 542.58 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 10119740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).