4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide

C52H54Cl2N4O4S — CID 102361337

IUPAC4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide
SMILESCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Nc3sc(NC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c(C#N)c3C#N)cc2)cc1Cl
InChIInChI=1S/C52H54Cl2N4O4S/c1-3-5-7-9-11-13-31-61-47-29-23-39(33-45(47)53)17-15-37-19-25-41(26-20-37)49(59)57-51-43(35-55)44(36-56)52(63-51)58-50(60)42-27-21-38(22-28-42)16-18-40-24-30-48(46(54)34-40)62-32-14-12-10-8-6-4-2/h15-30,33-34H,3-14,31-32H2,1-2H3,(H,57,59)(H,58,60)/b17-15+,18-16+
InChIKeyRNMWTOXBCIDNNO-YTEMWHBBSA-N
MW902.00 g/mol
LogP15.12
Rot. Bonds24

About 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide

4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide (PubChem CID 102361337) has the molecular formula C52H54Cl2N4O4S and a molecular weight of 902.00 g/mol. Its IUPAC name is 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide
PubChem CID102361337
Molecular FormulaC52H54Cl2N4O4S
Molecular Weight902.00 g/mol
Exact Mass900.32
IUPAC Name4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide
SMILESCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Nc3sc(NC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c(C#N)c3C#N)cc2)cc1Cl
InChIInChI=1S/C52H54Cl2N4O4S/c1-3-5-7-9-11-13-31-61-47-29-23-39(33-45(47)53)17-15-37-19-25-41(26-20-37)49(59)57-51-43(35-55)44(36-56)52(63-51)58-50(60)42-27-21-38(22-28-42)16-18-40-24-30-48(46(54)34-40)62-32-14-12-10-8-6-4-2/h15-30,33-34H,3-14,31-32H2,1-2H3,(H,57,59)(H,58,60)/b17-15+,18-16+
InChIKeyRNMWTOXBCIDNNO-YTEMWHBBSA-N
XLogP15.12
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.00
LogP ≤ 515.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide with MolForge

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Related Compounds

(E)-3-(3-chloro-4-pentoxyphenyl)-N-hydroxyprop-2-enamide
CID 125487424
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
N-[3,5-bis[(E)-2-(3,4-didecoxyphenyl)ethenyl]phenyl]-3,4-didecoxybenzamide
CID 132525943
(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide
CID 125487478
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-dodecoxybenzamide
CID 172740881
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
[3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate
CID 101476365
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,4-diethoxybenzamide
CID 43981375
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
CID 118297057

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide?
The IUPAC name of 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide (CID 102361337) is 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide.
What is the SMILES notation for 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide?
The canonical SMILES for 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide is CCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Nc3sc(NC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c(C#N)c3C#N)cc2)cc1Cl.
What is the InChIKey of 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide?
The InChIKey is RNMWTOXBCIDNNO-YTEMWHBBSA-N. The full InChI is InChI=1S/C52H54Cl2N4O4S/c1-3-5-7-9-11-13-31-61-47-29-23-39(33-45(47)53)17-15-37-19-25-41(26-20-37)49(59)57-51-43(35-55)44(36-56)52(63-51)58-50(60)42-27-21-38(22-28-42)16-18-40-24-30-48(46(54)34-40)62-32-14-12-10-8-6-4-2/h15-30,33-34H,3-14,31-32H2,1-2H3,(H,57,59)(H,58,60)/b17-15+,18-16+.
What are the key properties of 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide?
4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide has a molecular weight of 902.00 g/mol, XLogP of 15.12, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]-N-[5-[[4-[(E)-2-(3-chloro-4-octoxyphenyl)ethenyl]benzoyl]amino]-3,4-dicyanothiophen-2-yl]benzamide is sourced from PubChem (CID 102361337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).