3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate

C21H17N2O6- — CID 54724959

IUPAC3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate
SMILESCOc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2[O-])c(C(=O)O)c1OC
InChIInChI=1S/C21H18N2O6/c1-28-17-8-7-14(18(21(26)27)19(17)29-2)11-22-23-20(25)15-9-12-5-3-4-6-13(12)10-16(15)24/h3-11,24H,1-2H3,(H,23,25)(H,26,27)/p-1/b22-11-
InChIKeyMRVIRCIFBOSBAD-JJFYIABZSA-M
MW393.38 g/mol
LogP2.39
Rot. Bonds6

About 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate

3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate (PubChem CID 54724959) has the molecular formula C21H17N2O6- and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate.

Molecular Properties

Compound Name3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate
PubChem CID54724959
Molecular FormulaC21H17N2O6-
Molecular Weight393.38 g/mol
Exact Mass393.11
IUPAC Name3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate
SMILESCOc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2[O-])c(C(=O)O)c1OC
InChIInChI=1S/C21H18N2O6/c1-28-17-8-7-14(18(21(26)27)19(17)29-2)11-22-23-20(25)15-9-12-5-3-4-6-13(12)10-16(15)24/h3-11,24H,1-2H3,(H,23,25)(H,26,27)/p-1/b22-11-
InChIKeyMRVIRCIFBOSBAD-JJFYIABZSA-M
XLogP2.39
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.39
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'}

Analyze 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]naphthalene-2-carboxamide
CID 6044173
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54717649
4-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenolate
CID 54724958
N-[(E)-(2,3-dihydroxy-4-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 176513819
2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6795285
2,3-dimethoxy-6-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6412287
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3422870
1-hydroxy-N-[(2,3,4-trimethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 3617184
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-methylquinoline-3-carboxamide
CID 6875795
2-chloro-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 6870033
2,3-dimethoxy-6-[(Z)-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 51856953

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate?
The IUPAC name of 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate (CID 54724959) is 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate.
What is the SMILES notation for 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate?
The canonical SMILES for 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate is COc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2[O-])c(C(=O)O)c1OC.
What is the InChIKey of 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate?
The InChIKey is MRVIRCIFBOSBAD-JJFYIABZSA-M. The full InChI is InChI=1S/C21H18N2O6/c1-28-17-8-7-14(18(21(26)27)19(17)29-2)11-22-23-20(25)15-9-12-5-3-4-6-13(12)10-16(15)24/h3-11,24H,1-2H3,(H,23,25)(H,26,27)/p-1/b22-11-.
What are the key properties of 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate?
3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate has a molecular weight of 393.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-(2-carboxy-3,4-dimethoxyphenyl)methylideneamino]carbamoyl]naphthalen-2-olate is sourced from PubChem (CID 54724959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).