3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C34H30ClN3O4 — CID 72514026

IUPAC3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)C(Cc1ccccc1)c1ccco1
InChIInChI=1S/C34H30ClN3O4/c1-2-38(30(32-13-8-18-42-32)19-23-9-4-3-5-10-23)33(40)21-24-14-15-26(28-12-7-6-11-27(24)28)22-36-37-34(41)25-16-17-31(39)29(35)20-25/h3-18,20,22,30,39H,2,19,21H2,1H3,(H,37,41)
InChIKeyDNNMXEKWFZVIKK-UHFFFAOYSA-N
MW580.08 g/mol
LogP6.93
Rot. Bonds10

About 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514026) has the molecular formula C34H30ClN3O4 and a molecular weight of 580.08 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID72514026
Molecular FormulaC34H30ClN3O4
Molecular Weight580.08 g/mol
Exact Mass579.19
IUPAC Name3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCN(C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)C(Cc1ccccc1)c1ccco1
InChIInChI=1S/C34H30ClN3O4/c1-2-38(30(32-13-8-18-42-32)19-23-9-4-3-5-10-23)33(40)21-24-14-15-26(28-12-7-6-11-27(24)28)22-36-37-34(41)25-16-17-31(39)29(35)20-25/h3-18,20,22,30,39H,2,19,21H2,1H3,(H,37,41)
InChIKeyDNNMXEKWFZVIKK-UHFFFAOYSA-N
XLogP6.93
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-[[4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514283
N-[[4-[2-[butyl(2-cyanoethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72513772
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 77300983
N-[(E)-[4-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091609
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514360
3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 72513893
3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 87419185
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72514026) is 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CCN(C(=O)Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)C(Cc1ccccc1)c1ccco1.
What is the InChIKey of 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is DNNMXEKWFZVIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O4/c1-2-38(30(32-13-8-18-42-32)19-23-9-4-3-5-10-23)33(40)21-24-14-15-26(28-12-7-6-11-27(24)28)22-36-37-34(41)25-16-17-31(39)29(35)20-25/h3-18,20,22,30,39H,2,19,21H2,1H3,(H,37,41).
What are the key properties of 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 580.08 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[2-[ethyl-[1-(furan-2-yl)-2-phenylethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).