2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone

C19H21IO6 — CID 10972757

IUPAC2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(I)c(CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C19H21IO6/c1-22-15-7-11(13(20)10-16(15)23-2)6-14(21)12-8-17(24-3)19(26-5)18(9-12)25-4/h7-10H,6H2,1-5H3
InChIKeyMERRBPSIAFQHHE-UHFFFAOYSA-N
MW472.28 g/mol
LogP3.76
Rot. Bonds8

About 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone

2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 10972757) has the molecular formula C19H21IO6 and a molecular weight of 472.28 g/mol. Its IUPAC name is 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID10972757
Molecular FormulaC19H21IO6
Molecular Weight472.28 g/mol
Exact Mass472.04
IUPAC Name2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(I)c(CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C19H21IO6/c1-22-15-7-11(13(20)10-16(15)23-2)6-14(21)12-8-17(24-3)19(26-5)18(9-12)25-4/h7-10H,6H2,1-5H3
InChIKeyMERRBPSIAFQHHE-UHFFFAOYSA-N
XLogP3.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
CID 18467388
3,4,5-trimethoxy-N-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl]benzamide
CID 5133336
2-(2-bromophenyl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone
CID 60955784
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
2-(4-anilinophenyl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 158021036
1-(3,4,5-trimethoxyphenyl)hex-4-yn-1-one
CID 115801613
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
1-(3-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464842

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone (CID 10972757) is 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(I)c(CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is MERRBPSIAFQHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IO6/c1-22-15-7-11(13(20)10-16(15)23-2)6-14(21)12-8-17(24-3)19(26-5)18(9-12)25-4/h7-10H,6H2,1-5H3.
What are the key properties of 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone?
2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 472.28 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 10972757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).