13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C24H21F2NO3 — CID 45256216

IUPAC13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCO)cc21
InChIInChI=1S/C24H21F2NO3/c25-17-5-9-23(22(26)13-17)27-18-6-8-20-16(12-18)3-2-15-4-7-19(30-11-1-10-28)14-21(15)24(20)29/h4-9,12-14,27-28H,1-3,10-11H2
InChIKeyTWIULMFSTMZSOH-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.80
Rot. Bonds6

About 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45256216) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45256216
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCO)cc21
InChIInChI=1S/C24H21F2NO3/c25-17-5-9-23(22(26)13-17)27-18-6-8-20-16(12-18)3-2-15-4-7-19(30-11-1-10-28)14-21(15)24(20)29/h4-9,12-14,27-28H,1-3,10-11H2
InChIKeyTWIULMFSTMZSOH-UHFFFAOYSA-N
XLogP4.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45256216) is 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCO)cc21.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is TWIULMFSTMZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO3/c25-17-5-9-23(22(26)13-17)27-18-6-8-20-16(12-18)3-2-15-4-7-19(30-11-1-10-28)14-21(15)24(20)29/h4-9,12-14,27-28H,1-3,10-11H2.
What are the key properties of 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 409.43 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-5-(3-hydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45256216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).