2-chloro-9,10-diheptoxyanthracene

C28H37ClO2 — CID 135239688

IUPAC2-chloro-9,10-diheptoxyanthracene
SMILESCCCCCCCOc1c2ccccc2c(OCCCCCCC)c2cc(Cl)ccc12
InChIInChI=1S/C28H37ClO2/c1-3-5-7-9-13-19-30-27-23-15-11-12-16-24(23)28(31-20-14-10-8-6-4-2)26-21-22(29)17-18-25(26)27/h11-12,15-18,21H,3-10,13-14,19-20H2,1-2H3
InChIKeyRCVGTWSISFIPTO-UHFFFAOYSA-N
MW441.06 g/mol
LogP9.34
Rot. Bonds14

About 2-chloro-9,10-diheptoxyanthracene

2-chloro-9,10-diheptoxyanthracene (PubChem CID 135239688) has the molecular formula C28H37ClO2 and a molecular weight of 441.06 g/mol. Its IUPAC name is 2-chloro-9,10-diheptoxyanthracene.

Molecular Properties

Compound Name2-chloro-9,10-diheptoxyanthracene
PubChem CID135239688
Molecular FormulaC28H37ClO2
Molecular Weight441.06 g/mol
Exact Mass440.25
IUPAC Name2-chloro-9,10-diheptoxyanthracene
SMILESCCCCCCCOc1c2ccccc2c(OCCCCCCC)c2cc(Cl)ccc12
InChIInChI=1S/C28H37ClO2/c1-3-5-7-9-13-19-30-27-23-15-11-12-16-24(23)28(31-20-14-10-8-6-4-2)26-21-22(29)17-18-25(26)27/h11-12,15-18,21H,3-10,13-14,19-20H2,1-2H3
InChIKeyRCVGTWSISFIPTO-UHFFFAOYSA-N
XLogP9.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.06
LogP ≤ 59.34
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-dioctoxyanthracene
CID 135239618
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-diheptoxyanthracene?
The IUPAC name of 2-chloro-9,10-diheptoxyanthracene (CID 135239688) is 2-chloro-9,10-diheptoxyanthracene.
What is the SMILES notation for 2-chloro-9,10-diheptoxyanthracene?
The canonical SMILES for 2-chloro-9,10-diheptoxyanthracene is CCCCCCCOc1c2ccccc2c(OCCCCCCC)c2cc(Cl)ccc12.
What is the InChIKey of 2-chloro-9,10-diheptoxyanthracene?
The InChIKey is RCVGTWSISFIPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClO2/c1-3-5-7-9-13-19-30-27-23-15-11-12-16-24(23)28(31-20-14-10-8-6-4-2)26-21-22(29)17-18-25(26)27/h11-12,15-18,21H,3-10,13-14,19-20H2,1-2H3.
What are the key properties of 2-chloro-9,10-diheptoxyanthracene?
2-chloro-9,10-diheptoxyanthracene has a molecular weight of 441.06 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9,10-diheptoxyanthracene is sourced from PubChem (CID 135239688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).