2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol

C50H59ClO3S2 — CID 159030812

IUPAC2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CCl)s3)cc2)cc1.CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CO)s3)cc2)cc1
InChIInChI=1S/C25H29ClOS.C25H30O2S/c2*1-3-5-20(6-4-2)21-11-13-23(14-12-21)27-18-19-7-9-22(10-8-19)25-16-15-24(17-26)28-25/h7-16,20H,3-6,17-18H2,1-2H3;7-16,20,26H,3-6,17-18H2,1-2H3
InChIKeyJUVZHAGMXKYVAB-UHFFFAOYSA-N
MW807.61 g/mol
LogP15.59
Rot. Bonds20

About 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol

2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol (PubChem CID 159030812) has the molecular formula C50H59ClO3S2 and a molecular weight of 807.61 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol
PubChem CID159030812
Molecular FormulaC50H59ClO3S2
Molecular Weight807.61 g/mol
Exact Mass806.36
IUPAC Name2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CCl)s3)cc2)cc1.CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CO)s3)cc2)cc1
InChIInChI=1S/C25H29ClOS.C25H30O2S/c2*1-3-5-20(6-4-2)21-11-13-23(14-12-21)27-18-19-7-9-22(10-8-19)25-16-15-24(17-26)28-25/h7-16,20H,3-6,17-18H2,1-2H3;7-16,20,26H,3-6,17-18H2,1-2H3
InChIKeyJUVZHAGMXKYVAB-UHFFFAOYSA-N
XLogP15.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.61
LogP ≤ 515.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 23080390
carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium
CID 87924094
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 58655620
2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080350
2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]thiophene;[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methanol
CID 158014207
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080373
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
CID 58655796
sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1,4-bis[[4-(chloromethyl)phenoxy]methyl]benzene
CID 10340152

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol?
The IUPAC name of 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol (CID 159030812) is 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol.
What is the SMILES notation for 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol?
The canonical SMILES for 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol is CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CCl)s3)cc2)cc1.CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CO)s3)cc2)cc1.
What is the InChIKey of 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol?
The InChIKey is JUVZHAGMXKYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClOS.C25H30O2S/c2*1-3-5-20(6-4-2)21-11-13-23(14-12-21)27-18-19-7-9-22(10-8-19)25-16-15-24(17-26)28-25/h7-16,20H,3-6,17-18H2,1-2H3;7-16,20,26H,3-6,17-18H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol?
2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol has a molecular weight of 807.61 g/mol, XLogP of 15.59, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol is sourced from PubChem (CID 159030812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).