1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene

C42H44Cl2O2 — CID 101072819

IUPAC1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene
SMILESCCCCCCCOc1ccc(-c2ccc(OCCCc3cc(CCl)c(-c4ccccc4)c(-c4ccccc4)c3CCl)cc2)cc1
InChIInChI=1S/C42H44Cl2O2/c1-2-3-4-5-12-27-45-38-23-19-32(20-24-38)33-21-25-39(26-22-33)46-28-13-18-36-29-37(30-43)41(34-14-8-6-9-15-34)42(40(36)31-44)35-16-10-7-11-17-35/h6-11,14-17,19-26,29H,2-5,12-13,18,27-28,30-31H2,1H3
InChIKeyKLIRGULCGDEDOH-UHFFFAOYSA-N
MW651.72 g/mol
LogP12.53
Rot. Bonds17

About 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene

1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene (PubChem CID 101072819) has the molecular formula C42H44Cl2O2 and a molecular weight of 651.72 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene
PubChem CID101072819
Molecular FormulaC42H44Cl2O2
Molecular Weight651.72 g/mol
Exact Mass650.27
IUPAC Name1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene
SMILESCCCCCCCOc1ccc(-c2ccc(OCCCc3cc(CCl)c(-c4ccccc4)c(-c4ccccc4)c3CCl)cc2)cc1
InChIInChI=1S/C42H44Cl2O2/c1-2-3-4-5-12-27-45-38-23-19-32(20-24-38)33-21-25-39(26-22-33)46-28-13-18-36-29-37(30-43)41(34-14-8-6-9-15-34)42(40(36)31-44)35-16-10-7-11-17-35/h6-11,14-17,19-26,29H,2-5,12-13,18,27-28,30-31H2,1H3
InChIKeyKLIRGULCGDEDOH-UHFFFAOYSA-N
XLogP12.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-pentoxy-4-phenylbenzene
CID 7021155
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
CID 174287506
pentoxybenzene;undecane
CID 174778179
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene?
The IUPAC name of 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene (CID 101072819) is 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene?
The canonical SMILES for 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene is CCCCCCCOc1ccc(-c2ccc(OCCCc3cc(CCl)c(-c4ccccc4)c(-c4ccccc4)c3CCl)cc2)cc1.
What is the InChIKey of 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene?
The InChIKey is KLIRGULCGDEDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Cl2O2/c1-2-3-4-5-12-27-45-38-23-19-32(20-24-38)33-21-25-39(26-22-33)46-28-13-18-36-29-37(30-43)41(34-14-8-6-9-15-34)42(40(36)31-44)35-16-10-7-11-17-35/h6-11,14-17,19-26,29H,2-5,12-13,18,27-28,30-31H2,1H3.
What are the key properties of 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene?
1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene has a molecular weight of 651.72 g/mol, XLogP of 12.53, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-5-[3-[4-(4-heptoxyphenyl)phenoxy]propyl]-2,3-diphenylbenzene is sourced from PubChem (CID 101072819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).