2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate

C67H54N6O7 — CID 159184672

IUPAC2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCCC)cccc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCCOC)cccc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)O[C@@H]3C[C@H](C(C)C)CC[C@H]3C)cccc21
InChIInChI=1S/C27H26N2O2.C20H14N2O3.C20H14N2O2/c1-16(2)18-13-12-17(3)24(14-18)31-27(30)22-11-7-10-21-25(22)19-8-5-6-9-20(19)26(21)23(15-28)29-4;1-22-17(12-21)19-14-7-4-3-6-13(14)18-15(19)8-5-9-16(18)20(23)25-11-10-24-2;1-3-11-24-20(23)16-10-6-9-15-18(16)13-7-4-5-8-14(13)19(15)17(12-21)22-2/h5-11,16-18,24H,12-14H2,1-3H3;3-9H,10-11H2,2H3;4-10H,3,11H2,1H3/b26-23+;2*19-17+/t17-,18-,24-;;/m1../s1
InChIKeyKNIIJRXNJNCHER-KVHBRUSXSA-N
MW1055.20 g/mol
LogP14.60
Rot. Bonds10

About 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate

2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate (PubChem CID 159184672) has the molecular formula C67H54N6O7 and a molecular weight of 1055.20 g/mol. Its IUPAC name is 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
PubChem CID159184672
Molecular FormulaC67H54N6O7
Molecular Weight1055.20 g/mol
Exact Mass1054.41
IUPAC Name2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCCC)cccc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCCOC)cccc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)O[C@@H]3C[C@H](C(C)C)CC[C@H]3C)cccc21
InChIInChI=1S/C27H26N2O2.C20H14N2O3.C20H14N2O2/c1-16(2)18-13-12-17(3)24(14-18)31-27(30)22-11-7-10-21-25(22)19-8-5-6-9-20(19)26(21)23(15-28)29-4;1-22-17(12-21)19-14-7-4-3-6-13(14)18-15(19)8-5-9-16(18)20(23)25-11-10-24-2;1-3-11-24-20(23)16-10-6-9-15-18(16)13-7-4-5-8-14(13)19(15)17(12-21)22-2/h5-11,16-18,24H,12-14H2,1-3H3;3-9H,10-11H2,2H3;4-10H,3,11H2,1H3/b26-23+;2*19-17+/t17-,18-,24-;;/m1../s1
InChIKeyKNIIJRXNJNCHER-KVHBRUSXSA-N
XLogP14.60
TPSA172.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.20
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate with MolForge

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Related Compounds

butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate
CID 72594280
(2-methyl-5-propan-2-ylcyclohexyl) anthracene-9-carboxylate
CID 101186707
S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate
CID 21040492
5-O-methyl 1-O-(3-trimethoxysilylpropyl) 2-[2-[4-[[(9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]oxymethyl]phenyl]-8-hydroxy-4-methyl-5-oxooctyl]-4-ethyl-2-methylpentanedioate
CID 59967361
propyl 2-propan-2-yloxybenzoate
CID 82186328
2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate
CID 124580039
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
2-(2-methoxyethoxy)ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
CID 11495943
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472
2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
CID 102185160
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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The IUPAC name of 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate (CID 159184672) is 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The canonical SMILES for 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate is [C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCCC)cccc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)OCCOC)cccc21.[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2c(C(=O)O[C@@H]3C[C@H](C(C)C)CC[C@H]3C)cccc21.
What is the InChIKey of 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The InChIKey is KNIIJRXNJNCHER-KVHBRUSXSA-N. The full InChI is InChI=1S/C27H26N2O2.C20H14N2O3.C20H14N2O2/c1-16(2)18-13-12-17(3)24(14-18)31-27(30)22-11-7-10-21-25(22)19-8-5-6-9-20(19)26(21)23(15-28)29-4;1-22-17(12-21)19-14-7-4-3-6-13(14)18-15(19)8-5-9-16(18)20(23)25-11-10-24-2;1-3-11-24-20(23)16-10-6-9-15-18(16)13-7-4-5-8-14(13)19(15)17(12-21)22-2/h5-11,16-18,24H,12-14H2,1-3H3;3-9H,10-11H2,2H3;4-10H,3,11H2,1H3/b26-23+;2*19-17+/t17-,18-,24-;;/m1../s1.
What are the key properties of 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate has a molecular weight of 1055.20 g/mol, XLogP of 14.60, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;[(1R,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;propyl (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate is sourced from PubChem (CID 159184672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).