(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C62H62N4O4S — CID 177412634

IUPAC(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C62H62N4O4S/c1-3-5-7-9-11-19-41-69-52-33-27-46(28-34-52)58-59(47-29-35-53(36-30-47)70-42-20-12-10-8-6-4-2)65-61-56(57-40-37-54(71-57)43-48(44-63)62(67)68)39-38-55(60(61)64-58)45-25-31-51(32-26-45)66(49-21-15-13-16-22-49)50-23-17-14-18-24-50/h13-18,21-40,43H,3-12,19-20,41-42H2,1-2H3,(H,67,68)/b48-43-
InChIKeyMCKVZGCJRORBCT-HKTXRNFJSA-N
MW959.27 g/mol
LogP17.30
Rot. Bonds25

About (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 177412634) has the molecular formula C62H62N4O4S and a molecular weight of 959.27 g/mol. Its IUPAC name is (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID177412634
Molecular FormulaC62H62N4O4S
Molecular Weight959.27 g/mol
Exact Mass958.45
IUPAC Name(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C62H62N4O4S/c1-3-5-7-9-11-19-41-69-52-33-27-46(28-34-52)58-59(47-29-35-53(36-30-47)70-42-20-12-10-8-6-4-2)65-61-56(57-40-37-54(71-57)43-48(44-63)62(67)68)39-38-55(60(61)64-58)45-25-31-51(32-26-45)66(49-21-15-13-16-22-49)50-23-17-14-18-24-50/h13-18,21-40,43H,3-12,19-20,41-42H2,1-2H3,(H,67,68)/b48-43-
InChIKeyMCKVZGCJRORBCT-HKTXRNFJSA-N
XLogP17.30
TPSA108.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.27
LogP ≤ 517.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411491
2-cyano-3-[5-[3-(4-hexoxyphenyl)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 142735240
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
(Z)-3-[5-[5-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-2-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-hexylimidazol-4-yl]thiophen-3-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838913
(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177464744
(E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 102487754
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 175059217
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024
(E)-2-cyano-3-[5-[4-[5-(N-phenylanilino)thiophen-2-yl]-2,1,3-benzoselenadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
CID 102398553
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 177412634) is (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCCCOc1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is MCKVZGCJRORBCT-HKTXRNFJSA-N. The full InChI is InChI=1S/C62H62N4O4S/c1-3-5-7-9-11-19-41-69-52-33-27-46(28-34-52)58-59(47-29-35-53(36-30-47)70-42-20-12-10-8-6-4-2)65-61-56(57-40-37-54(71-57)43-48(44-63)62(67)68)39-38-55(60(61)64-58)45-25-31-51(32-26-45)66(49-21-15-13-16-22-49)50-23-17-14-18-24-50/h13-18,21-40,43H,3-12,19-20,41-42H2,1-2H3,(H,67,68)/b48-43-.
What are the key properties of (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 959.27 g/mol, XLogP of 17.30, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 177412634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).