2-chloro-9,10-dioctoxyanthracene

C30H41ClO2 — CID 135239618

IUPAC2-chloro-9,10-dioctoxyanthracene
SMILESCCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2cc(Cl)ccc12
InChIInChI=1S/C30H41ClO2/c1-3-5-7-9-11-15-21-32-29-25-17-13-14-18-26(25)30(28-23-24(31)19-20-27(28)29)33-22-16-12-10-8-6-4-2/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3
InChIKeyPNKJIOYWIWMJPC-UHFFFAOYSA-N
MW469.11 g/mol
LogP10.12
Rot. Bonds16

About 2-chloro-9,10-dioctoxyanthracene

2-chloro-9,10-dioctoxyanthracene (PubChem CID 135239618) has the molecular formula C30H41ClO2 and a molecular weight of 469.11 g/mol. Its IUPAC name is 2-chloro-9,10-dioctoxyanthracene.

Molecular Properties

Compound Name2-chloro-9,10-dioctoxyanthracene
PubChem CID135239618
Molecular FormulaC30H41ClO2
Molecular Weight469.11 g/mol
Exact Mass468.28
IUPAC Name2-chloro-9,10-dioctoxyanthracene
SMILESCCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2cc(Cl)ccc12
InChIInChI=1S/C30H41ClO2/c1-3-5-7-9-11-15-21-32-29-25-17-13-14-18-26(25)30(28-23-24(31)19-20-27(28)29)33-22-16-12-10-8-6-4-2/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3
InChIKeyPNKJIOYWIWMJPC-UHFFFAOYSA-N
XLogP10.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.11
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-9,10-diheptoxyanthracene
CID 135239688
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
9,10-dioctoxyanthracene
CID 21304201
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989
2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9,10-dioctoxyanthracene?
The IUPAC name of 2-chloro-9,10-dioctoxyanthracene (CID 135239618) is 2-chloro-9,10-dioctoxyanthracene.
What is the SMILES notation for 2-chloro-9,10-dioctoxyanthracene?
The canonical SMILES for 2-chloro-9,10-dioctoxyanthracene is CCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2cc(Cl)ccc12.
What is the InChIKey of 2-chloro-9,10-dioctoxyanthracene?
The InChIKey is PNKJIOYWIWMJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClO2/c1-3-5-7-9-11-15-21-32-29-25-17-13-14-18-26(25)30(28-23-24(31)19-20-27(28)29)33-22-16-12-10-8-6-4-2/h13-14,17-20,23H,3-12,15-16,21-22H2,1-2H3.
What are the key properties of 2-chloro-9,10-dioctoxyanthracene?
2-chloro-9,10-dioctoxyanthracene has a molecular weight of 469.11 g/mol, XLogP of 10.12, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9,10-dioctoxyanthracene is sourced from PubChem (CID 135239618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).