3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide

C27H21ClN2O2 — CID 72513914

IUPAC3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(C=CCc2ccccc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C27H21ClN2O2/c28-25-17-21(15-16-26(25)31)27(32)30-29-18-22-14-13-20(23-11-4-5-12-24(22)23)10-6-9-19-7-2-1-3-8-19/h1-8,10-18,31H,9H2,(H,30,32)
InChIKeyCSJMGSKQNBIORQ-UHFFFAOYSA-N
MW440.93 g/mol
LogP6.22
Rot. Bonds6

About 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 72513914) has the molecular formula C27H21ClN2O2 and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
PubChem CID72513914
Molecular FormulaC27H21ClN2O2
Molecular Weight440.93 g/mol
Exact Mass440.13
IUPAC Name3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(C=CCc2ccccc2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C27H21ClN2O2/c28-25-17-21(15-16-26(25)31)27(32)30-29-18-22-14-13-20(23-11-4-5-12-24(22)23)10-6-9-19-7-2-1-3-8-19/h1-8,10-18,31H,9H2,(H,30,32)
InChIKeyCSJMGSKQNBIORQ-UHFFFAOYSA-N
XLogP6.22
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
3-chloro-4-hydroxy-N-[(E)-[3-[(E)-3-phenylprop-1-enyl]phenyl]methylideneamino]benzamide
CID 59092689
3-chloro-4-hydroxy-N-[[3-(3-phenylprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514621
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514360
N-[[4-[2-(1-aminocyclohexyl)ethenyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 54074918
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]pent-4-ynoic acid
CID 72514485
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 77300983
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide (CID 72513914) is 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide is O=C(NN=Cc1ccc(C=CCc2ccccc2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is CSJMGSKQNBIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O2/c28-25-17-21(15-16-26(25)31)27(32)30-29-18-22-14-13-20(23-11-4-5-12-24(22)23)10-6-9-19-7-2-1-3-8-19/h1-8,10-18,31H,9H2,(H,30,32).
What are the key properties of 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 440.93 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 72513914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).