[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

C29H27ClN2O5S — CID 6181397

IUPAC[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCCCc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1
InChIInChI=1S/C29H27ClN2O5S/c1-3-4-7-19-10-13-21(14-11-19)36-18-26(33)32-31-17-20-12-15-23(24(16-20)35-2)37-29(34)28-27(30)22-8-5-6-9-25(22)38-28/h5-6,8-17H,3-4,7,18H2,1-2H3,(H,32,33)/b31-17-
InChIKeyWWGOYQFIOWSLMQ-LJUMEUDFSA-N
MW551.06 g/mol
LogP6.65
Rot. Bonds11

About [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 6181397) has the molecular formula C29H27ClN2O5S and a molecular weight of 551.06 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID6181397
Molecular FormulaC29H27ClN2O5S
Molecular Weight551.06 g/mol
Exact Mass550.13
IUPAC Name[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCCCc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1
InChIInChI=1S/C29H27ClN2O5S/c1-3-4-7-19-10-13-21(14-11-19)36-18-26(33)32-31-17-20-12-15-23(24(16-20)35-2)37-29(34)28-27(30)22-8-5-6-9-25(22)38-28/h5-6,8-17H,3-4,7,18H2,1-2H3,(H,32,33)/b31-17-
InChIKeyWWGOYQFIOWSLMQ-LJUMEUDFSA-N
XLogP6.65
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135606578
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4140120
[4-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6043041
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6261178
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3715479
[4-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3579073
[3-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6024391
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3616654
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3798331
2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 45055047
N-[(E)-benzylideneamino]-2-(4-butylphenoxy)acetamide
CID 6876624

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 6181397) is [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is CCCCc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is WWGOYQFIOWSLMQ-LJUMEUDFSA-N. The full InChI is InChI=1S/C29H27ClN2O5S/c1-3-4-7-19-10-13-21(14-11-19)36-18-26(33)32-31-17-20-12-15-23(24(16-20)35-2)37-29(34)28-27(30)22-8-5-6-9-25(22)38-28/h5-6,8-17H,3-4,7,18H2,1-2H3,(H,32,33)/b31-17-.
What are the key properties of [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 551.06 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6181397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).