ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate

C37H29N3O4 — CID 126046638

IUPACethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc3ccccc3c2/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C37H29N3O4/c1-2-43-37(42)28-18-16-25(17-19-28)24-44-35-21-20-26-10-6-7-13-29(26)32(35)23-38-40-36(41)31-22-34(27-11-4-3-5-12-27)39-33-15-9-8-14-30(31)33/h3-23H,2,24H2,1H3,(H,40,41)/b38-23-
InChIKeySPBLXFFXCNOBDU-LRIZEKIPSA-N
MW579.66 g/mol
LogP7.57
Rot. Bonds9

About ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate

ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate (PubChem CID 126046638) has the molecular formula C37H29N3O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate
PubChem CID126046638
Molecular FormulaC37H29N3O4
Molecular Weight579.66 g/mol
Exact Mass579.22
IUPAC Nameethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc3ccccc3c2/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C37H29N3O4/c1-2-43-37(42)28-18-16-25(17-19-28)24-44-35-21-20-26-10-6-7-13-29(26)32(35)23-38-40-36(41)31-22-34(27-11-4-3-5-12-27)39-33-15-9-8-14-30(31)33/h3-23H,2,24H2,1H3,(H,40,41)/b38-23-
InChIKeySPBLXFFXCNOBDU-LRIZEKIPSA-N
XLogP7.57
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 57.57
H-Bond Donors ≤ 51
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 ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(Z)-[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126045670
N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036355
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135645959
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135533651
N-[(E)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049455
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126035954
N-[(Z)-(5-iodo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126038627
ethyl 2-[2-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126045980
N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047111
4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126044534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate?
The IUPAC name of ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate (CID 126046638) is ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate is CCOC(=O)c1ccc(COc2ccc3ccccc3c2/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate?
The InChIKey is SPBLXFFXCNOBDU-LRIZEKIPSA-N. The full InChI is InChI=1S/C37H29N3O4/c1-2-43-37(42)28-18-16-25(17-19-28)24-44-35-21-20-26-10-6-7-13-29(26)32(35)23-38-40-36(41)31-22-34(27-11-4-3-5-12-27)39-33-15-9-8-14-30(31)33/h3-23H,2,24H2,1H3,(H,40,41)/b38-23-.
What are the key properties of ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate?
ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate has a molecular weight of 579.66 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 126046638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).