3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid

C19H19ClN2O4 — CID 40552935

IUPAC3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESC=CCOc1c(Cl)cc(C=NNc2cccc(C(=O)O)c2)cc1OCC
InChIInChI=1S/C19H19ClN2O4/c1-3-8-26-18-16(20)9-13(10-17(18)25-4-2)12-21-22-15-7-5-6-14(11-15)19(23)24/h3,5-7,9-12,22H,1,4,8H2,2H3,(H,23,24)
InChIKeyLKIQYZGXMMALJV-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.45
Rot. Bonds9

About 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid

3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 40552935) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID40552935
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESC=CCOc1c(Cl)cc(C=NNc2cccc(C(=O)O)c2)cc1OCC
InChIInChI=1S/C19H19ClN2O4/c1-3-8-26-18-16(20)9-13(10-17(18)25-4-2)12-21-22-15-7-5-6-14(11-15)19(23)24/h3,5-7,9-12,22H,1,4,8H2,2H3,(H,23,24)
InChIKeyLKIQYZGXMMALJV-UHFFFAOYSA-N
XLogP4.45
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19578704
3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3559051
3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505192
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 19579409
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505749
3-[(2Z)-2-[(4-benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 6039493
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126324368
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
CID 169383336
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110504886
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 40552935) is 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid is C=CCOc1c(Cl)cc(C=NNc2cccc(C(=O)O)c2)cc1OCC.
What is the InChIKey of 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is LKIQYZGXMMALJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-3-8-26-18-16(20)9-13(10-17(18)25-4-2)12-21-22-15-7-5-6-14(11-15)19(23)24/h3,5-7,9-12,22H,1,4,8H2,2H3,(H,23,24).
What are the key properties of 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 374.82 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 40552935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).