(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate

C29H27F2NO2 — CID 139883268

IUPAC(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
SMILESCCCCCCCc1ccc2c(c1)CCc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F
InChIInChI=1S/C29H27F2NO2/c1-2-3-4-5-6-7-19-10-14-23-21(16-19)11-15-24-25(23)17-26(30)27(28(24)31)29(33)34-22-12-8-20(18-32)9-13-22/h8-10,12-14,16-17H,2-7,11,15H2,1H3
InChIKeyVUVDXLNGUQWKFU-UHFFFAOYSA-N
MW459.54 g/mol
LogP7.33
Rot. Bonds8

About (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate

(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate (PubChem CID 139883268) has the molecular formula C29H27F2NO2 and a molecular weight of 459.54 g/mol. Its IUPAC name is (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
PubChem CID139883268
Molecular FormulaC29H27F2NO2
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
SMILESCCCCCCCc1ccc2c(c1)CCc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F
InChIInChI=1S/C29H27F2NO2/c1-2-3-4-5-6-7-19-10-14-23-21(16-19)11-15-24-25(23)17-26(30)27(28(24)31)29(33)34-22-12-8-20(18-32)9-13-22/h8-10,12-14,16-17H,2-7,11,15H2,1H3
InChIKeyVUVDXLNGUQWKFU-UHFFFAOYSA-N
XLogP7.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
CID 139883905
(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
CID 139883672
(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
CID 139883546
(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
CID 22044762
(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
CID 19005402
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045451
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22044703

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate (CID 139883268) is (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate is CCCCCCCc1ccc2c(c1)CCc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F.
What is the InChIKey of (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate?
The InChIKey is VUVDXLNGUQWKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO2/c1-2-3-4-5-6-7-19-10-14-23-21(16-19)11-15-24-25(23)17-26(30)27(28(24)31)29(33)34-22-12-8-20(18-32)9-13-22/h8-10,12-14,16-17H,2-7,11,15H2,1H3.
What are the key properties of (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate?
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate is sourced from PubChem (CID 139883268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).