(Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid

C15H17ClN2O3 — CID 144544881

IUPAC(Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid
SMILESC=N/C(=C\C(=N\C)C(=O)O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-9(2)21-14-6-5-10(7-11(14)16)12(17-3)8-13(18-4)15(19)20/h5-9H,3H2,1-2,4H3,(H,19,20)/b12-8-,18-13-
InChIKeyWVCLILWYAYGIQB-XZYCYSTLSA-N
MW308.77 g/mol
LogP3.32
Rot. Bonds6

About (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid

(Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid (PubChem CID 144544881) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid
PubChem CID144544881
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name(Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid
SMILESC=N/C(=C\C(=N\C)C(=O)O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-9(2)21-14-6-5-10(7-11(14)16)12(17-3)8-13(18-4)15(19)20/h5-9H,3H2,1-2,4H3,(H,19,20)/b12-8-,18-13-
InChIKeyWVCLILWYAYGIQB-XZYCYSTLSA-N
XLogP3.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.32
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 (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid?
The IUPAC name of (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid (CID 144544881) is (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid?
The canonical SMILES for (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid is C=N/C(=C\C(=N\C)C(=O)O)c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid?
The InChIKey is WVCLILWYAYGIQB-XZYCYSTLSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9(2)21-14-6-5-10(7-11(14)16)12(17-3)8-13(18-4)15(19)20/h5-9H,3H2,1-2,4H3,(H,19,20)/b12-8-,18-13-.
What are the key properties of (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid?
(Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid has a molecular weight of 308.77 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid is sourced from PubChem (CID 144544881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).