(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide

C32H49FN2O3 — CID 178062986

IUPAC(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide
SMILESCC(C)(C)CCC1(C)CCC(C)(C2(C)CCC3C(C)(C)C(=O)C(C#N)=CC3(C)/C2=C/C=O)CC1.O=CNF
InChIInChI=1S/C31H47NO2.CH2FNO/c1-26(2,3)13-14-28(6)15-17-29(7,18-16-28)31(9)12-10-23-27(4,5)25(34)22(21-32)20-30(23,8)24(31)11-19-33;2-3-1-4/h11,19-20,23H,10,12-18H2,1-9H3;1H,(H,3,4)/b24-11-;
InChIKeyYKVWYOIRPQXBEH-VAYBTIOZSA-N
MW528.75 g/mol
LogP7.62
Rot. Bonds5

About (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide

(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide (PubChem CID 178062986) has the molecular formula C32H49FN2O3 and a molecular weight of 528.75 g/mol. Its IUPAC name is (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide.

Molecular Properties

Compound Name(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide
PubChem CID178062986
Molecular FormulaC32H49FN2O3
Molecular Weight528.75 g/mol
Exact Mass528.37
IUPAC Name(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide
SMILESCC(C)(C)CCC1(C)CCC(C)(C2(C)CCC3C(C)(C)C(=O)C(C#N)=CC3(C)/C2=C/C=O)CC1.O=CNF
InChIInChI=1S/C31H47NO2.CH2FNO/c1-26(2,3)13-14-28(6)15-17-29(7,18-16-28)31(9)12-10-23-27(4,5)25(34)22(21-32)20-30(23,8)24(31)11-19-33;2-3-1-4/h11,19-20,23H,10,12-18H2,1-9H3;1H,(H,3,4)/b24-11-;
InChIKeyYKVWYOIRPQXBEH-VAYBTIOZSA-N
XLogP7.62
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.75
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile
CID 126683498
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
(4aS,8R,8aS,10aR)-8-[(3S)-3-(2-methoxyethyl)-3,6,6-trimethyloctyl]-1,1,4a,7,8,8a-hexamethyl-2,6-dioxo-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 126683438
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
(4aS,8R,8aS,10aR)-1,1,4a,8,8a-pentamethyl-2,6-dioxo-8-[(3S)-3,6,6-trimethyl-3-(1,3,4-oxadiazol-2-yl)nonyl]-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 118121569
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
methyl (E,4S)-4-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-4,7,7-trimethyldec-2-enoate
CID 126683459
acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane
CID 156798295
3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide
CID 130426511
7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 76532697
(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785
methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate
CID 146506400

Frequently Asked Questions

What is the IUPAC name of (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide?
The IUPAC name of (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide (CID 178062986) is (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide.
What is the SMILES notation for (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide?
The canonical SMILES for (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide is CC(C)(C)CCC1(C)CCC(C)(C2(C)CCC3C(C)(C)C(=O)C(C#N)=CC3(C)/C2=C/C=O)CC1.O=CNF.
What is the InChIKey of (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide?
The InChIKey is YKVWYOIRPQXBEH-VAYBTIOZSA-N. The full InChI is InChI=1S/C31H47NO2.CH2FNO/c1-26(2,3)13-14-28(6)15-17-29(7,18-16-28)31(9)12-10-23-27(4,5)25(34)22(21-32)20-30(23,8)24(31)11-19-33;2-3-1-4/h11,19-20,23H,10,12-18H2,1-9H3;1H,(H,3,4)/b24-11-;.
What are the key properties of (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide?
(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide has a molecular weight of 528.75 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide is sourced from PubChem (CID 178062986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).