2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

C20H17IO5 — CID 155531834

IUPAC2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3I)ccc12
InChIInChI=1S/C20H17IO5/c1-11-14-7-8-17(25-10-13-5-3-4-6-16(13)21)12(2)19(14)26-20(24)15(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyHIXSBKGVUREKKC-UHFFFAOYSA-N
MW464.26 g/mol
LogP4.22
Rot. Bonds5

About 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (PubChem CID 155531834) has the molecular formula C20H17IO5 and a molecular weight of 464.26 g/mol. Its IUPAC name is 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
PubChem CID155531834
Molecular FormulaC20H17IO5
Molecular Weight464.26 g/mol
Exact Mass464.01
IUPAC Name2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3I)ccc12
InChIInChI=1S/C20H17IO5/c1-11-14-7-8-17(25-10-13-5-3-4-6-16(13)21)12(2)19(14)26-20(24)15(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyHIXSBKGVUREKKC-UHFFFAOYSA-N
XLogP4.22
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 163607907
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 91552092
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
7-[(2-methoxyphenyl)methoxy]-3,4,8-trimethylchromen-2-one
CID 800958
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (CID 155531834) is 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3I)ccc12.
What is the InChIKey of 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is HIXSBKGVUREKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IO5/c1-11-14-7-8-17(25-10-13-5-3-4-6-16(13)21)12(2)19(14)26-20(24)15(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 464.26 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 155531834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).