2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C15H17ClN3O6- — CID 8989905

IUPAC2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC(C)C)cc(Cl)c1OCC(=O)[O-]
InChIInChI=1S/C15H18ClN3O6/c1-8(2)18-14(22)15(23)19-17-6-9-4-10(16)13(11(5-9)24-3)25-7-12(20)21/h4-6,8H,7H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/p-1/b17-6-
InChIKeyPOFONNWYRXDRNS-FMQZQXMHSA-M
MW370.77 g/mol
LogP-0.55
Rot. Bonds7

About 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 8989905) has the molecular formula C15H17ClN3O6- and a molecular weight of 370.77 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID8989905
Molecular FormulaC15H17ClN3O6-
Molecular Weight370.77 g/mol
Exact Mass370.08
IUPAC Name2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC(C)C)cc(Cl)c1OCC(=O)[O-]
InChIInChI=1S/C15H18ClN3O6/c1-8(2)18-14(22)15(23)19-17-6-9-4-10(16)13(11(5-9)24-3)25-7-12(20)21/h4-6,8H,7H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/p-1/b17-6-
InChIKeyPOFONNWYRXDRNS-FMQZQXMHSA-M
XLogP-0.55
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2,6-dichloro-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990106
N'-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 9351925
2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 8989926
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
N'-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 9352006
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126261129
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
2-[2-chloro-6-ethoxy-4-[(Z)-[[2-oxo-2-(prop-2-enylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989937
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 126161313
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 8989928
N'-[(Z)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-N-methyloxamide
CID 8989020

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 8989905) is 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is COc1cc(/C=N\NC(=O)C(=O)NC(C)C)cc(Cl)c1OCC(=O)[O-].
What is the InChIKey of 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is POFONNWYRXDRNS-FMQZQXMHSA-M. The full InChI is InChI=1S/C15H18ClN3O6/c1-8(2)18-14(22)15(23)19-17-6-9-4-10(16)13(11(5-9)24-3)25-7-12(20)21/h4-6,8H,7H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/p-1/b17-6-.
What are the key properties of 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 370.77 g/mol, XLogP of -0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 8989905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).