1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one

C42H65ClO2 — CID 156634577

IUPAC1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)c1ccc2c(c1CO)Cc1cc(Cl)ccc1-2
InChIInChI=1S/C42H65ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-42(45)39-31-30-38-37-29-28-36(43)32-35(37)33-40(38)41(39)34-44/h28-32,44H,2-27,33-34H2,1H3
InChIKeyQSRNCMJGGCDLOP-UHFFFAOYSA-N
MW637.43 g/mol
LogP13.75
Rot. Bonds28

About 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one

1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one (PubChem CID 156634577) has the molecular formula C42H65ClO2 and a molecular weight of 637.43 g/mol. Its IUPAC name is 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one.

Molecular Properties

Compound Name1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one
PubChem CID156634577
Molecular FormulaC42H65ClO2
Molecular Weight637.43 g/mol
Exact Mass636.47
IUPAC Name1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)c1ccc2c(c1CO)Cc1cc(Cl)ccc1-2
InChIInChI=1S/C42H65ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-42(45)39-31-30-38-37-29-28-36(43)32-35(37)33-40(38)41(39)34-44/h28-32,44H,2-27,33-34H2,1H3
InChIKeyQSRNCMJGGCDLOP-UHFFFAOYSA-N
XLogP13.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.43
LogP ≤ 513.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(7-chloro-2-octacosyl-9H-fluoren-1-yl)methanol
CID 175103428
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(9H-fluoren-1-yl)hexadecan-1-one
CID 139905434
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
1-[4-(2,4-dichlorobenzoyl)phenyl]nonan-1-one
CID 158169372
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-(2-bromo-5-chlorophenyl)pentan-1-one
CID 83988325

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one?
The IUPAC name of 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one (CID 156634577) is 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one.
What is the SMILES notation for 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one?
The canonical SMILES for 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)c1ccc2c(c1CO)Cc1cc(Cl)ccc1-2.
What is the InChIKey of 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one?
The InChIKey is QSRNCMJGGCDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-42(45)39-31-30-38-37-29-28-36(43)32-35(37)33-40(38)41(39)34-44/h28-32,44H,2-27,33-34H2,1H3.
What are the key properties of 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one?
1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one has a molecular weight of 637.43 g/mol, XLogP of 13.75, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-1-(hydroxymethyl)-9H-fluoren-2-yl]octacosan-1-one is sourced from PubChem (CID 156634577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).