4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)

C79H100Cl2O8 — CID 158545241

IUPAC4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)
SMILESCOc1cc(CCC(C)CCc2ccc(C)c(Cl)c2)ccc1O.COc1cc(CCC(C)CCc2ccc(C)cc2)ccc1O.COc1cc(CCC(C)CCc2ccc(C)cc2)ccc1O.COc1cc(CCC(C)CCc2cccc(Cl)c2)ccc1O
InChIInChI=1S/C20H25ClO2.2C20H26O2.C19H23ClO2/c1-14(4-7-16-9-6-15(2)18(21)12-16)5-8-17-10-11-19(22)20(13-17)23-3;2*1-15-4-8-17(9-5-15)10-6-16(2)7-11-18-12-13-19(21)20(14-18)22-3;1-14(6-8-15-4-3-5-17(20)12-15)7-9-16-10-11-18(21)19(13-16)22-2/h6,9-14,22H,4-5,7-8H2,1-3H3;2*4-5,8-9,12-14,16,21H,6-7,10-11H2,1-3H3;3-5,10-14,21H,6-9H2,1-2H3
InChIKeyHPAKPSXWWKJVSZ-UHFFFAOYSA-N
MW1248.57 g/mol
LogP20.64
Rot. Bonds28

About 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)

4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol) (PubChem CID 158545241) has the molecular formula C79H100Cl2O8 and a molecular weight of 1248.57 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol).

Molecular Properties

Compound Name4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)
PubChem CID158545241
Molecular FormulaC79H100Cl2O8
Molecular Weight1248.57 g/mol
Exact Mass1246.68
IUPAC Name4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)
SMILESCOc1cc(CCC(C)CCc2ccc(C)c(Cl)c2)ccc1O.COc1cc(CCC(C)CCc2ccc(C)cc2)ccc1O.COc1cc(CCC(C)CCc2ccc(C)cc2)ccc1O.COc1cc(CCC(C)CCc2cccc(Cl)c2)ccc1O
InChIInChI=1S/C20H25ClO2.2C20H26O2.C19H23ClO2/c1-14(4-7-16-9-6-15(2)18(21)12-16)5-8-17-10-11-19(22)20(13-17)23-3;2*1-15-4-8-17(9-5-15)10-6-16(2)7-11-18-12-13-19(21)20(14-18)22-3;1-14(6-8-15-4-3-5-17(20)12-15)7-9-16-10-11-18(21)19(13-16)22-2/h6,9-14,22H,4-5,7-8H2,1-3H3;2*4-5,8-9,12-14,16,21H,6-7,10-11H2,1-3H3;3-5,10-14,21H,6-9H2,1-2H3
InChIKeyHPAKPSXWWKJVSZ-UHFFFAOYSA-N
XLogP20.64
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001248.57
LogP ≤ 520.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol) with MolForge

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Related Compounds

4-[5-(2-fluoro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol
CID 158597970
4-[5-(4-tert-butylphenyl)-3-methylpentyl]-2-methoxyphenol;methane
CID 161393125
2-methoxy-4-[(3S)-3-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]pentyl]phenol
CID 147848254
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol
CID 170737289
2-methoxy-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81348669
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 55525636
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
CID 79697795

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)?
The IUPAC name of 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol) (CID 158545241) is 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol).
What is the SMILES notation for 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)?
The canonical SMILES for 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol) is COc1cc(CCC(C)CCc2ccc(C)c(Cl)c2)ccc1O.COc1cc(CCC(C)CCc2ccc(C)cc2)ccc1O.COc1cc(CCC(C)CCc2ccc(C)cc2)ccc1O.COc1cc(CCC(C)CCc2cccc(Cl)c2)ccc1O.
What is the InChIKey of 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)?
The InChIKey is HPAKPSXWWKJVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO2.2C20H26O2.C19H23ClO2/c1-14(4-7-16-9-6-15(2)18(21)12-16)5-8-17-10-11-19(22)20(13-17)23-3;2*1-15-4-8-17(9-5-15)10-6-16(2)7-11-18-12-13-19(21)20(14-18)22-3;1-14(6-8-15-4-3-5-17(20)12-15)7-9-16-10-11-18(21)19(13-16)22-2/h6,9-14,22H,4-5,7-8H2,1-3H3;2*4-5,8-9,12-14,16,21H,6-7,10-11H2,1-3H3;3-5,10-14,21H,6-9H2,1-2H3.
What are the key properties of 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)?
4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol) has a molecular weight of 1248.57 g/mol, XLogP of 20.64, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol) is sourced from PubChem (CID 158545241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).