2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C18H16ClN3O5 — CID 8989723

IUPAC2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)cc1Cl
InChIInChI=1S/C18H16ClN3O5/c1-11-2-5-13(8-15(11)19)21-17(25)18(26)22-20-9-12-3-6-14(7-4-12)27-10-16(23)24/h2-9H,10H2,1H3,(H,21,25)(H,22,26)(H,23,24)/b20-9-
InChIKeyTZIIDIDSBVUCLD-UKWGHVSLSA-N
MW389.80 g/mol
LogP2.20
Rot. Bonds6

About 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 8989723) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID8989723
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)cc1Cl
InChIInChI=1S/C18H16ClN3O5/c1-11-2-5-13(8-15(11)19)21-17(25)18(26)22-20-9-12-3-6-14(7-4-12)27-10-16(23)24/h2-9H,10H2,1H3,(H,21,25)(H,22,26)(H,23,24)/b20-9-
InChIKeyTZIIDIDSBVUCLD-UKWGHVSLSA-N
XLogP2.20
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160178
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126164081
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
CID 126181768
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126158309
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126277661
N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19659605
methyl 2-[4-[(Z)-[[2-(3-chloro-4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832891
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 94832791
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126261578
N-(3-chloro-4-methylphenyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 19660391
N-(3-chloro-4-methylphenyl)-N'-[[4-(diethylamino)phenyl]methylideneamino]oxamide
CID 3477063
N'-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 3332655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 8989723) is 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)O)cc2)cc1Cl.
What is the InChIKey of 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is TZIIDIDSBVUCLD-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-11-2-5-13(8-15(11)19)21-17(25)18(26)22-20-9-12-3-6-14(7-4-12)27-10-16(23)24/h2-9H,10H2,1H3,(H,21,25)(H,22,26)(H,23,24)/b20-9-.
What are the key properties of 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 389.80 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 8989723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).