6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate

C44H49N3O4S — CID 59993779

IUPAC6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(N(C)CCCCCC)cc2C)cc1)C(=O)OCCCCCCSc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C44H49N3O4S/c1-5-6-7-10-29-46(4)41-26-19-37(34(2)32-41)18-17-35-13-15-36(16-14-35)33-43(45-3)44(48)51-30-11-8-9-12-31-52-42-27-22-39(23-28-42)38-20-24-40(25-21-38)47(49)50/h13-28,32-33H,5-12,29-31H2,1-2,4H3/b18-17+,43-33-
InChIKeyZOQMOBTXOJSKTE-BUCDUUQQSA-N
MW715.96 g/mol
LogP11.91
Rot. Bonds20

About 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate

6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate (PubChem CID 59993779) has the molecular formula C44H49N3O4S and a molecular weight of 715.96 g/mol. Its IUPAC name is 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Name6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate
PubChem CID59993779
Molecular FormulaC44H49N3O4S
Molecular Weight715.96 g/mol
Exact Mass715.34
IUPAC Name6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(N(C)CCCCCC)cc2C)cc1)C(=O)OCCCCCCSc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C44H49N3O4S/c1-5-6-7-10-29-46(4)41-26-19-37(34(2)32-41)18-17-35-13-15-36(16-14-35)33-43(45-3)44(48)51-30-11-8-9-12-31-52-42-27-22-39(23-28-42)38-20-24-40(25-21-38)47(49)50/h13-28,32-33H,5-12,29-31H2,1-2,4H3/b18-17+,43-33-
InChIKeyZOQMOBTXOJSKTE-BUCDUUQQSA-N
XLogP11.91
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.96
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
6-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-eneperoxoate
CID 54010874
2-[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-N-methylanilino]ethyl 2-methylprop-2-enoate
CID 102404567
2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate
CID 58693338
4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 101211354
1-butylsulfanyl-4-nitrobenzene
CID 12617397
octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate
CID 72616815
4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
CID 88517535
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate?
The IUPAC name of 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate (CID 59993779) is 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate.
What is the SMILES notation for 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate?
The canonical SMILES for 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(N(C)CCCCCC)cc2C)cc1)C(=O)OCCCCCCSc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate?
The InChIKey is ZOQMOBTXOJSKTE-BUCDUUQQSA-N. The full InChI is InChI=1S/C44H49N3O4S/c1-5-6-7-10-29-46(4)41-26-19-37(34(2)32-41)18-17-35-13-15-36(16-14-35)33-43(45-3)44(48)51-30-11-8-9-12-31-52-42-27-22-39(23-28-42)38-20-24-40(25-21-38)47(49)50/h13-28,32-33H,5-12,29-31H2,1-2,4H3/b18-17+,43-33-.
What are the key properties of 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate?
6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate has a molecular weight of 715.96 g/mol, XLogP of 11.91, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-nitrophenyl)phenyl]sulfanylhexyl (Z)-3-[4-[(E)-2-[4-[hexyl(methyl)amino]-2-methylphenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 59993779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).