4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid

C16H19NO4 — CID 914431

IUPAC4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid
SMILESCC1(C)OC(=C/C=N/c2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C16H19NO4/c1-15(2)16(3,4)21-13(20-15)9-10-17-12-7-5-11(6-8-12)14(18)19/h5-10H,1-4H3,(H,18,19)/b17-10+
InChIKeyBLQCAASKKVFUAV-LICLKQGHSA-N
MW289.33 g/mol
LogP3.53
Rot. Bonds3

About 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid

4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid (PubChem CID 914431) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid
PubChem CID914431
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid
SMILESCC1(C)OC(=C/C=N/c2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C16H19NO4/c1-15(2)16(3,4)21-13(20-15)9-10-17-12-7-5-11(6-8-12)14(18)19/h5-10H,1-4H3,(H,18,19)/b17-10+
InChIKeyBLQCAASKKVFUAV-LICLKQGHSA-N
XLogP3.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid?
The IUPAC name of 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid (CID 914431) is 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid.
What is the SMILES notation for 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid?
The canonical SMILES for 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid is CC1(C)OC(=C/C=N/c2ccc(C(=O)O)cc2)OC1(C)C.
What is the InChIKey of 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid?
The InChIKey is BLQCAASKKVFUAV-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19NO4/c1-15(2)16(3,4)21-13(20-15)9-10-17-12-7-5-11(6-8-12)14(18)19/h5-10H,1-4H3,(H,18,19)/b17-10+.
What are the key properties of 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid?
4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid is sourced from PubChem (CID 914431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).