2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene

C31H27ClO4 — CID 139930148

IUPAC2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene
SMILESClCc1ccc2c(OCCOc3ccccc3)c3ccccc3c(OCCOc3ccccc3)c2c1
InChIInChI=1S/C31H27ClO4/c32-22-23-15-16-28-29(21-23)31(36-20-18-34-25-11-5-2-6-12-25)27-14-8-7-13-26(27)30(28)35-19-17-33-24-9-3-1-4-10-24/h1-16,21H,17-20,22H2
InChIKeyJJXRJRATMONIEJ-UHFFFAOYSA-N
MW499.01 g/mol
LogP7.65
Rot. Bonds11

About 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene

2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene (PubChem CID 139930148) has the molecular formula C31H27ClO4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene.

Molecular Properties

Compound Name2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene
PubChem CID139930148
Molecular FormulaC31H27ClO4
Molecular Weight499.01 g/mol
Exact Mass498.16
IUPAC Name2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene
SMILESClCc1ccc2c(OCCOc3ccccc3)c3ccccc3c(OCCOc3ccccc3)c2c1
InChIInChI=1S/C31H27ClO4/c32-22-23-15-16-28-29(21-23)31(36-20-18-34-25-11-5-2-6-12-25)27-14-8-7-13-26(27)30(28)35-19-17-33-24-9-3-1-4-10-24/h1-16,21H,17-20,22H2
InChIKeyJJXRJRATMONIEJ-UHFFFAOYSA-N
XLogP7.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989
2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644
2-(chloromethyl)triphenylene
CID 154200768
N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide
CID 114302259
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
2-phenoxyethylmercury
CID 163598363
3-(chloromethyl)-N-(3-phenoxypropyl)aniline
CID 65024204
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene
CID 139930261
2-ethyl-9,10-diphenoxyanthracene
CID 139904651
1,4-bis(2-phenoxyethoxymethyl)benzene
CID 19801574

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene?
The IUPAC name of 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene (CID 139930148) is 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene.
What is the SMILES notation for 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene?
The canonical SMILES for 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene is ClCc1ccc2c(OCCOc3ccccc3)c3ccccc3c(OCCOc3ccccc3)c2c1.
What is the InChIKey of 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene?
The InChIKey is JJXRJRATMONIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClO4/c32-22-23-15-16-28-29(21-23)31(36-20-18-34-25-11-5-2-6-12-25)27-14-8-7-13-26(27)30(28)35-19-17-33-24-9-3-1-4-10-24/h1-16,21H,17-20,22H2.
What are the key properties of 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene?
2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene has a molecular weight of 499.01 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene is sourced from PubChem (CID 139930148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).