4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol

C21H25IO2 — CID 171933983

IUPAC4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(I)c1O
InChIInChI=1S/C21H25IO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h9-12,23-24H,2,5-8H2,1,3-4H3
InChIKeyMPPWQENSFBYWOU-UHFFFAOYSA-N
MW436.33 g/mol
LogP6.44
Rot. Bonds6

About 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol

4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol (PubChem CID 171933983) has the molecular formula C21H25IO2 and a molecular weight of 436.33 g/mol. Its IUPAC name is 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
PubChem CID171933983
Molecular FormulaC21H25IO2
Molecular Weight436.33 g/mol
Exact Mass436.09
IUPAC Name4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(I)c1O
InChIInChI=1S/C21H25IO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h9-12,23-24H,2,5-8H2,1,3-4H3
InChIKeyMPPWQENSFBYWOU-UHFFFAOYSA-N
XLogP6.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid
CID 155576040
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082
sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576039
2-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 175870750
N-benzyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576052
2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol
CID 155575952
N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576135
methyl N-[[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]methyl]-N-ethylcarbamate
CID 156715952
2,2,2-trifluoroethyl 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576152
2,4-dihydroxy-N,N-dimethyl-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-propylbenzenesulfonamide
CID 155575917
2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-propylbenzene-1,3-diol
CID 59444390
1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 155570327

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol (CID 171933983) is 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(I)c1O.
What is the InChIKey of 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol?
The InChIKey is MPPWQENSFBYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h9-12,23-24H,2,5-8H2,1,3-4H3.
What are the key properties of 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol?
4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol has a molecular weight of 436.33 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 171933983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).