(E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid

C54H58N2O6S — CID 102301127

IUPAC(E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)cc3)c3ccc(-c4ccc(OCCCC)cc4OCCCC)cc3)cc2)c(OCCCC)c1
InChIInChI=1S/C54H58N2O6S/c1-5-9-31-59-46-25-28-49(51(36-46)61-33-11-7-3)39-13-19-43(20-14-39)56(45-23-17-41(18-24-45)53-30-27-48(63-53)35-42(38-55)54(57)58)44-21-15-40(16-22-44)50-29-26-47(60-32-10-6-2)37-52(50)62-34-12-8-4/h13-30,35-37H,5-12,31-34H2,1-4H3,(H,57,58)/b42-35+
InChIKeyYTGYSYJZMRLMIN-CSOVRXNHSA-N
MW863.13 g/mol
LogP14.93
Rot. Bonds24

About (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102301127) has the molecular formula C54H58N2O6S and a molecular weight of 863.13 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102301127
Molecular FormulaC54H58N2O6S
Molecular Weight863.13 g/mol
Exact Mass862.40
IUPAC Name(E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)cc3)c3ccc(-c4ccc(OCCCC)cc4OCCCC)cc3)cc2)c(OCCCC)c1
InChIInChI=1S/C54H58N2O6S/c1-5-9-31-59-46-25-28-49(51(36-46)61-33-11-7-3)39-13-19-43(20-14-39)56(45-23-17-41(18-24-45)53-30-27-48(63-53)35-42(38-55)54(57)58)44-21-15-40(16-22-44)50-29-26-47(60-32-10-6-2)37-52(50)62-34-12-8-4/h13-30,35-37H,5-12,31-34H2,1-4H3,(H,57,58)/b42-35+
InChIKeyYTGYSYJZMRLMIN-CSOVRXNHSA-N
XLogP14.93
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.13
LogP ≤ 514.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid (CID 102301127) is (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid is CCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)cc3)c3ccc(-c4ccc(OCCCC)cc4OCCCC)cc3)cc2)c(OCCCC)c1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YTGYSYJZMRLMIN-CSOVRXNHSA-N. The full InChI is InChI=1S/C54H58N2O6S/c1-5-9-31-59-46-25-28-49(51(36-46)61-33-11-7-3)39-13-19-43(20-14-39)56(45-23-17-41(18-24-45)53-30-27-48(63-53)35-42(38-55)54(57)58)44-21-15-40(16-22-44)50-29-26-47(60-32-10-6-2)37-52(50)62-34-12-8-4/h13-30,35-37H,5-12,31-34H2,1-4H3,(H,57,58)/b42-35+.
What are the key properties of (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 863.13 g/mol, XLogP of 14.93, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102301127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).