[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate

C43H33N3O4 — CID 161462948

IUPAC[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
SMILES[C-]#[N+]/C(C)=C1/c2ccccc2-c2c(OC(=O)CC(C=C)CC(CC)COC(=O)c3cccc4c3-c3ccccc3/C4=C(/C#N)[N+]#[C-])cccc21
InChIInChI=1S/C43H33N3O4/c1-6-27(23-38(47)50-37-21-13-19-33-39(26(3)45-4)29-14-8-11-17-32(29)42(33)37)22-28(7-2)25-49-43(48)35-20-12-18-34-40(35)30-15-9-10-16-31(30)41(34)36(24-44)46-5/h6,8-21,27-28H,1,7,22-23,25H2,2-3H3/b39-26-,41-36+
InChIKeyHOJCESFWAKZFRO-BQZRKJQNSA-N
MW655.75 g/mol
LogP9.92
Rot. Bonds10

About [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate

[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate (PubChem CID 161462948) has the molecular formula C43H33N3O4 and a molecular weight of 655.75 g/mol. Its IUPAC name is [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate.

Molecular Properties

Compound Name[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
PubChem CID161462948
Molecular FormulaC43H33N3O4
Molecular Weight655.75 g/mol
Exact Mass655.25
IUPAC Name[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
SMILES[C-]#[N+]/C(C)=C1/c2ccccc2-c2c(OC(=O)CC(C=C)CC(CC)COC(=O)c3cccc4c3-c3ccccc3/C4=C(/C#N)[N+]#[C-])cccc21
InChIInChI=1S/C43H33N3O4/c1-6-27(23-38(47)50-37-21-13-19-33-39(26(3)45-4)29-14-8-11-17-32(29)42(33)37)22-28(7-2)25-49-43(48)35-20-12-18-34-40(35)30-15-9-10-16-31(30)41(34)36(24-44)46-5/h6,8-21,27-28H,1,7,22-23,25H2,2-3H3/b39-26-,41-36+
InChIKeyHOJCESFWAKZFRO-BQZRKJQNSA-N
XLogP9.92
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate
CID 87872247
2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
CID 159248506
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
butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate
CID 72594280
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
2-ethylhexyl 2-(2-methylprop-2-enoxy)benzoate
CID 146237456
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
2-methylbutyl 2-ethylbenzoate
CID 175585284
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The IUPAC name of [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate (CID 161462948) is [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate.
What is the SMILES notation for [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The canonical SMILES for [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate is [C-]#[N+]/C(C)=C1/c2ccccc2-c2c(OC(=O)CC(C=C)CC(CC)COC(=O)c3cccc4c3-c3ccccc3/C4=C(/C#N)[N+]#[C-])cccc21.
What is the InChIKey of [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The InChIKey is HOJCESFWAKZFRO-BQZRKJQNSA-N. The full InChI is InChI=1S/C43H33N3O4/c1-6-27(23-38(47)50-37-21-13-19-33-39(26(3)45-4)29-14-8-11-17-32(29)42(33)37)22-28(7-2)25-49-43(48)35-20-12-18-34-40(35)30-15-9-10-16-31(30)41(34)36(24-44)46-5/h6,8-21,27-28H,1,7,22-23,25H2,2-3H3/b39-26-,41-36+.
What are the key properties of [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate has a molecular weight of 655.75 g/mol, XLogP of 9.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate is sourced from PubChem (CID 161462948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).