6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate

C41H36N4O4 — CID 59899418

IUPAC6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc2c(c1)c1ccccc1n2Cn1c2ccccc2c2cc(/C=C(\C#N)C(C)=O)ccc21)C(=O)OCCCCCCOC
InChIInChI=1S/C41H36N4O4/c1-28(46)31(26-42)22-29-16-18-39-34(23-29)32-12-6-8-14-37(32)44(39)27-45-38-15-9-7-13-33(38)35-24-30(17-19-40(35)45)25-36(43-2)41(47)49-21-11-5-4-10-20-48-3/h6-9,12-19,22-25H,4-5,10-11,20-21,27H2,1,3H3/b31-22+,36-25-
InChIKeyZHFMOQOXGCTDPN-WXMGVJOHSA-N
MW648.76 g/mol
LogP8.91
Rot. Bonds13

About 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate

6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate (PubChem CID 59899418) has the molecular formula C41H36N4O4 and a molecular weight of 648.76 g/mol. Its IUPAC name is 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Name6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate
PubChem CID59899418
Molecular FormulaC41H36N4O4
Molecular Weight648.76 g/mol
Exact Mass648.27
IUPAC Name6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc2c(c1)c1ccccc1n2Cn1c2ccccc2c2cc(/C=C(\C#N)C(C)=O)ccc21)C(=O)OCCCCCCOC
InChIInChI=1S/C41H36N4O4/c1-28(46)31(26-42)22-29-16-18-39-34(23-29)32-12-6-8-14-37(32)44(39)27-45-38-15-9-7-13-33(38)35-24-30(17-19-40(35)45)25-36(43-2)41(47)49-21-11-5-4-10-20-48-3/h6-9,12-19,22-25H,4-5,10-11,20-21,27H2,1,3H3/b31-22+,36-25-
InChIKeyZHFMOQOXGCTDPN-WXMGVJOHSA-N
XLogP8.91
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate with MolForge

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Related Compounds

6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
CID 101056880
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
CID 101167613
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)-N-(4-triethoxysilylphenyl)prop-2-enamide
CID 90444285
(E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid
CID 123923273
(2E,4E)-5-[9-[4-[4-[3-[(1E,3Z)-4-carboxy-4-isocyanobuta-1,3-dienyl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-2-cyanopenta-2,4-dienoic acid
CID 59685487
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid
CID 76652102
[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444513
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952

Frequently Asked Questions

What is the IUPAC name of 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate?
The IUPAC name of 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate (CID 59899418) is 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate.
What is the SMILES notation for 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate?
The canonical SMILES for 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\c1ccc2c(c1)c1ccccc1n2Cn1c2ccccc2c2cc(/C=C(\C#N)C(C)=O)ccc21)C(=O)OCCCCCCOC.
What is the InChIKey of 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate?
The InChIKey is ZHFMOQOXGCTDPN-WXMGVJOHSA-N. The full InChI is InChI=1S/C41H36N4O4/c1-28(46)31(26-42)22-29-16-18-39-34(23-29)32-12-6-8-14-37(32)44(39)27-45-38-15-9-7-13-33(38)35-24-30(17-19-40(35)45)25-36(43-2)41(47)49-21-11-5-4-10-20-48-3/h6-9,12-19,22-25H,4-5,10-11,20-21,27H2,1,3H3/b31-22+,36-25-.
What are the key properties of 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate?
6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate has a molecular weight of 648.76 g/mol, XLogP of 8.91, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhexyl (Z)-3-[9-[[3-[(E)-2-cyano-3-oxobut-1-enyl]carbazol-9-yl]methyl]carbazol-3-yl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 59899418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).