ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate

C28H30ClN3O6 — CID 87416915

IUPACethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)N(C(=O)OC)c1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C28H30ClN3O6/c1-5-38-27(35)24(14-17(2)3)32(28(36)37-4)23-12-10-19(20-8-6-7-9-21(20)23)16-30-31-26(34)18-11-13-25(33)22(29)15-18/h6-13,15-17,24,33H,5,14H2,1-4H3,(H,31,34)/b30-16+
InChIKeyNTSDXSKZGAHRDV-OKCVXOCRSA-N
MW540.02 g/mol
LogP5.51
Rot. Bonds9

About ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate

ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate (PubChem CID 87416915) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate
PubChem CID87416915
Molecular FormulaC28H30ClN3O6
Molecular Weight540.02 g/mol
Exact Mass539.18
IUPAC Nameethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)N(C(=O)OC)c1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C28H30ClN3O6/c1-5-38-27(35)24(14-17(2)3)32(28(36)37-4)23-12-10-19(20-8-6-7-9-21(20)23)16-30-31-26(34)18-11-13-25(33)22(29)15-18/h6-13,15-17,24,33H,5,14H2,1-4H3,(H,31,34)/b30-16+
InChIKeyNTSDXSKZGAHRDV-OKCVXOCRSA-N
XLogP5.51
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514360
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59091617
3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092370
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72513772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate?
The IUPAC name of ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate (CID 87416915) is ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate is CCOC(=O)C(CC(C)C)N(C(=O)OC)c1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate?
The InChIKey is NTSDXSKZGAHRDV-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H30ClN3O6/c1-5-38-27(35)24(14-17(2)3)32(28(36)37-4)23-12-10-19(20-8-6-7-9-21(20)23)16-30-31-26(34)18-11-13-25(33)22(29)15-18/h6-13,15-17,24,33H,5,14H2,1-4H3,(H,31,34)/b30-16+.
What are the key properties of ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate?
ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate has a molecular weight of 540.02 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate is sourced from PubChem (CID 87416915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).