4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid

C28H21Cl2NO6S — CID 137120932

IUPAC4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C28H21Cl2NO6S/c1-2-36-28(35)23-24(32)22(38-26(23)31-19-6-4-3-5-7-19)14-17-12-20(29)25(21(30)13-17)37-15-16-8-10-18(11-9-16)27(33)34/h3-14,32H,2,15H2,1H3,(H,33,34)/b22-14-,31-26-
InChIKeyIEWUPKADDYWDQD-KIJHLXIESA-N
MW570.45 g/mol
LogP7.46
Rot. Bonds8

About 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 137120932) has the molecular formula C28H21Cl2NO6S and a molecular weight of 570.45 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID137120932
Molecular FormulaC28H21Cl2NO6S
Molecular Weight570.45 g/mol
Exact Mass569.05
IUPAC Name4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C28H21Cl2NO6S/c1-2-36-28(35)23-24(32)22(38-26(23)31-19-6-4-3-5-7-19)14-17-12-20(29)25(21(30)13-17)37-15-16-8-10-18(11-9-16)27(33)34/h3-14,32H,2,15H2,1H3,(H,33,34)/b22-14-,31-26-
InChIKeyIEWUPKADDYWDQD-KIJHLXIESA-N
XLogP7.46
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121159
ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121047
ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121083
ethyl (5Z)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120445
ethyl (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120918
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120614
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022654
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120730
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170877
ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135460020
ethyl (5Z)-5-[[3-chloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121053

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 137120932) is 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)S/C1=N\c1ccccc1.
What is the InChIKey of 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is IEWUPKADDYWDQD-KIJHLXIESA-N. The full InChI is InChI=1S/C28H21Cl2NO6S/c1-2-36-28(35)23-24(32)22(38-26(23)31-19-6-4-3-5-7-19)14-17-12-20(29)25(21(30)13-17)37-15-16-8-10-18(11-9-16)27(33)34/h3-14,32H,2,15H2,1H3,(H,33,34)/b22-14-,31-26-.
What are the key properties of 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 570.45 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 137120932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).