[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

C31H29ClN2O7S — CID 126319891

IUPAC[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H29ClN2O7S/c1-4-39-28-18-24(12-15-27(28)40-20-22-8-6-5-7-9-22)31(35)34-33-19-23-16-26(32)30(29(17-23)38-3)41-42(36,37)25-13-10-21(2)11-14-25/h5-19H,4,20H2,1-3H3,(H,34,35)/b33-19+
InChIKeyIVCNHRATRRHNNY-HNSNBQBZSA-N
MW609.10 g/mol
LogP6.17
Rot. Bonds12

About [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126319891) has the molecular formula C31H29ClN2O7S and a molecular weight of 609.10 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126319891
Molecular FormulaC31H29ClN2O7S
Molecular Weight609.10 g/mol
Exact Mass608.14
IUPAC Name[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H29ClN2O7S/c1-4-39-28-18-24(12-15-27(28)40-20-22-8-6-5-7-9-22)31(35)34-33-19-23-16-26(32)30(29(17-23)38-3)41-42(36,37)25-13-10-21(2)11-14-25/h5-19H,4,20H2,1-3H3,(H,34,35)/b33-19+
InChIKeyIVCNHRATRRHNNY-HNSNBQBZSA-N
XLogP6.17
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320266
[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126329774
[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126308395
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126318501
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126337761
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 126319891) is [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is IVCNHRATRRHNNY-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H29ClN2O7S/c1-4-39-28-18-24(12-15-27(28)40-20-22-8-6-5-7-9-22)31(35)34-33-19-23-16-26(32)30(29(17-23)38-3)41-42(36,37)25-13-10-21(2)11-14-25/h5-19H,4,20H2,1-3H3,(H,34,35)/b33-19+.
What are the key properties of [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 609.10 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126319891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).