acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol

C44H71ClO3 — CID 175103428

IUPACacetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc2c(c1CO)Cc1cc(Cl)ccc1-2
InChIInChI=1S/C42H67ClO.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-36-29-31-40-39-32-30-38(43)33-37(39)34-41(40)42(36)35-44;1-2(3)4/h29-33,44H,2-28,34-35H2,1H3;1H3,(H,3,4)
InChIKeyFNDLMXCJCXXTSK-UHFFFAOYSA-N
MW683.50 g/mol
LogP14.20
Rot. Bonds28

About acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol

acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol (PubChem CID 175103428) has the molecular formula C44H71ClO3 and a molecular weight of 683.50 g/mol. Its IUPAC name is acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol.

Molecular Properties

Compound Nameacetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol
PubChem CID175103428
Molecular FormulaC44H71ClO3
Molecular Weight683.50 g/mol
Exact Mass682.51
IUPAC Nameacetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc2c(c1CO)Cc1cc(Cl)ccc1-2
InChIInChI=1S/C42H67ClO.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-36-29-31-40-39-32-30-38(43)33-37(39)34-41(40)42(36)35-44;1-2(3)4/h29-33,44H,2-28,34-35H2,1H3;1H3,(H,3,4)
InChIKeyFNDLMXCJCXXTSK-UHFFFAOYSA-N
XLogP14.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.50
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one
CID 156634577
(7,8-dioctyl-9H-fluoren-2-yl)boronic acid
CID 141103230
1,2-dihexyl-9H-fluorene
CID 22141601
1-butyl-2-decyl-9H-fluorene
CID 151429799
7-bromo-2-hexyl-1-[2,3,4,5,6-pentakis(7-bromo-2-hexyl-9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308541
1,2-dioctyl-9H-fluorene;thiophene
CID 174653713
5-chloro-2-dodecylaniline
CID 139793979
5-chloro-2-dodecylphenol
CID 102279992
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
1-tert-butyl-2-decyl-9H-fluorene
CID 160798357
2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol
CID 150413225
2-(9H-fluoren-1-yl)-3,4-dioctylphenol
CID 151912824

Frequently Asked Questions

What is the IUPAC name of acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol?
The IUPAC name of acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol (CID 175103428) is acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol.
What is the SMILES notation for acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol?
The canonical SMILES for acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol is CC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc2c(c1CO)Cc1cc(Cl)ccc1-2.
What is the InChIKey of acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol?
The InChIKey is FNDLMXCJCXXTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67ClO.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-36-29-31-40-39-32-30-38(43)33-37(39)34-41(40)42(36)35-44;1-2(3)4/h29-33,44H,2-28,34-35H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol?
acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol has a molecular weight of 683.50 g/mol, XLogP of 14.20, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol is sourced from PubChem (CID 175103428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).