2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C20H21ClN2O6 — CID 126316909

IUPAC2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)O)c(Cl)c2)cc1OC
InChIInChI=1S/C20H21ClN2O6/c1-3-8-28-17-7-5-14(10-18(17)27-2)20(26)23-22-11-13-4-6-16(15(21)9-13)29-12-19(24)25/h4-7,9-11H,3,8,12H2,1-2H3,(H,23,26)(H,24,25)/b22-11+
InChIKeyWKHFWXACBUNLDI-SSDVNMTOSA-N
MW420.85 g/mol
LogP3.36
Rot. Bonds10

About 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126316909) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126316909
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Name2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)O)c(Cl)c2)cc1OC
InChIInChI=1S/C20H21ClN2O6/c1-3-8-28-17-7-5-14(10-18(17)27-2)20(26)23-22-11-13-4-6-16(15(21)9-13)29-12-19(24)25/h4-7,9-11H,3,8,12H2,1-2H3,(H,23,26)(H,24,25)/b22-11+
InChIKeyWKHFWXACBUNLDI-SSDVNMTOSA-N
XLogP3.36
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126318762
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126323378
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126333569
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343051
N-[(E)-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126315479
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322296
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319051
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126331769
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126316909) is 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)O)c(Cl)c2)cc1OC.
What is the InChIKey of 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is WKHFWXACBUNLDI-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-3-8-28-17-7-5-14(10-18(17)27-2)20(26)23-22-11-13-4-6-16(15(21)9-13)29-12-19(24)25/h4-7,9-11H,3,8,12H2,1-2H3,(H,23,26)(H,24,25)/b22-11+.
What are the key properties of 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 420.85 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126316909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).