4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid

C17H14ClNO5 — CID 126106200

IUPAC4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
SMILESCCOc1cc2c(cc1/C=N/c1cc(C(=O)O)ccc1Cl)OCO2
InChIInChI=1S/C17H14ClNO5/c1-2-22-14-7-16-15(23-9-24-16)6-11(14)8-19-13-5-10(17(20)21)3-4-12(13)18/h3-8H,2,9H2,1H3,(H,20,21)/b19-8+
InChIKeyMCINZBCFCTYTRU-UFWORHAWSA-N
MW347.75 g/mol
LogP3.92
Rot. Bonds5

About 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid

4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid (PubChem CID 126106200) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
PubChem CID126106200
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
SMILESCCOc1cc2c(cc1/C=N/c1cc(C(=O)O)ccc1Cl)OCO2
InChIInChI=1S/C17H14ClNO5/c1-2-22-14-7-16-15(23-9-24-16)6-11(14)8-19-13-5-10(17(20)21)3-4-12(13)18/h3-8H,2,9H2,1H3,(H,20,21)/b19-8+
InChIKeyMCINZBCFCTYTRU-UFWORHAWSA-N
XLogP3.92
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
CID 126101193
N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126110552
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 126106659
2-(4-chlorophenoxy)-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126108927
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-naphthalen-2-ylmethanimine
CID 126111239
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline
CID 126103096
3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid
CID 126193417
N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126102016
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 126111414
3-ethoxy-4-formylbenzoic acid
CID 21100742
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
CID 126104489

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid (CID 126106200) is 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid is CCOc1cc2c(cc1/C=N/c1cc(C(=O)O)ccc1Cl)OCO2.
What is the InChIKey of 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid?
The InChIKey is MCINZBCFCTYTRU-UFWORHAWSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-2-22-14-7-16-15(23-9-24-16)6-11(14)8-19-13-5-10(17(20)21)3-4-12(13)18/h3-8H,2,9H2,1H3,(H,20,21)/b19-8+.
What are the key properties of 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid?
4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid has a molecular weight of 347.75 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 126106200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).