2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

C26H24Cl3NO — CID 18348146

IUPAC2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
SMILESCCCCNCC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11+
InChIKeyYLBUTQNEBVPTES-SRZZPIQSSA-N
MW472.84 g/mol
LogP7.64
Rot. Bonds7

About 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol (PubChem CID 18348146) has the molecular formula C26H24Cl3NO and a molecular weight of 472.84 g/mol. Its IUPAC name is 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol.

Molecular Properties

Compound Name2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
PubChem CID18348146
Molecular FormulaC26H24Cl3NO
Molecular Weight472.84 g/mol
Exact Mass471.09
IUPAC Name2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
SMILESCCCCNCC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11+
InChIKeyYLBUTQNEBVPTES-SRZZPIQSSA-N
XLogP7.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.84
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 73416446
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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol?
The IUPAC name of 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol (CID 18348146) is 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol.
What is the SMILES notation for 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol?
The canonical SMILES for 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol is CCCCNCC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1.
What is the InChIKey of 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol?
The InChIKey is YLBUTQNEBVPTES-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11+.
What are the key properties of 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol?
2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol has a molecular weight of 472.84 g/mol, XLogP of 7.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-[(9E)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol is sourced from PubChem (CID 18348146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).