(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate

C24H29F2NO2 — CID 21032701

IUPAC(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
SMILESCCC1CCC2C(CC[C@@H]3C[C@H](C(=O)Oc4cc(F)c(C#N)c(F)c4)CC[C@H]23)C1
InChIInChI=1S/C24H29F2NO2/c1-2-14-3-7-19-15(9-14)4-5-16-10-17(6-8-20(16)19)24(28)29-18-11-22(25)21(13-27)23(26)12-18/h11-12,14-17,19-20H,2-10H2,1H3/t14?,15?,16-,17-,19?,20+/m1/s1
InChIKeySBEKTLZZOCNFGY-DHRDAQJESA-N
MW401.50 g/mol
LogP6.01
Rot. Bonds3

About (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate

(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate (PubChem CID 21032701) has the molecular formula C24H29F2NO2 and a molecular weight of 401.50 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
PubChem CID21032701
Molecular FormulaC24H29F2NO2
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
SMILESCCC1CCC2C(CC[C@@H]3C[C@H](C(=O)Oc4cc(F)c(C#N)c(F)c4)CC[C@H]23)C1
InChIInChI=1S/C24H29F2NO2/c1-2-14-3-7-19-15(9-14)4-5-16-10-17(6-8-20(16)19)24(28)29-18-11-22(25)21(13-27)23(26)12-18/h11-12,14-17,19-20H,2-10H2,1H3/t14?,15?,16-,17-,19?,20+/m1/s1
InChIKeySBEKTLZZOCNFGY-DHRDAQJESA-N
XLogP6.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate with MolForge

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Related Compounds

(4-cyano-3,5-difluorophenyl) 7-pentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 22045637
(4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868541
(4-cyano-3,5-difluorophenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867891
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869881
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
CID 22382978
(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868816
(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
CID 20638183
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54148519
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 59246870
(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869213

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate (CID 21032701) is (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate is CCC1CCC2C(CC[C@@H]3C[C@H](C(=O)Oc4cc(F)c(C#N)c(F)c4)CC[C@H]23)C1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate?
The InChIKey is SBEKTLZZOCNFGY-DHRDAQJESA-N. The full InChI is InChI=1S/C24H29F2NO2/c1-2-14-3-7-19-15(9-14)4-5-16-10-17(6-8-20(16)19)24(28)29-18-11-22(25)21(13-27)23(26)12-18/h11-12,14-17,19-20H,2-10H2,1H3/t14?,15?,16-,17-,19?,20+/m1/s1.
What are the key properties of (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate?
(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate is sourced from PubChem (CID 21032701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).