3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide

C27H23ClN2O3 — CID 59091617

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
SMILESCC(C)c1ccc(Oc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C27H23ClN2O3/c1-17(2)18-7-11-21(12-8-18)33-26-14-10-20(22-5-3-4-6-23(22)26)16-29-30-27(32)19-9-13-25(31)24(28)15-19/h3-17,31H,1-2H3,(H,30,32)/b29-16+
InChIKeySEAVSJXXGMQVTI-MUFRIFMGSA-N
MW458.95 g/mol
LogP6.88
Rot. Bonds6

About 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 59091617) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
PubChem CID59091617
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
SMILESCC(C)c1ccc(Oc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C27H23ClN2O3/c1-17(2)18-7-11-21(12-8-18)33-26-14-10-20(22-5-3-4-6-23(22)26)16-29-30-27(32)19-9-13-25(31)24(28)15-19/h3-17,31H,1-2H3,(H,30,32)/b29-16+
InChIKeySEAVSJXXGMQVTI-MUFRIFMGSA-N
XLogP6.88
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59092413
3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092370
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[(E)-[4-[[4-(difluoromethoxy)phenyl]methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091622
3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092586
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
3-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092201
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-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide (CID 59091617) is 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide is CC(C)c1ccc(Oc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is SEAVSJXXGMQVTI-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-17(2)18-7-11-21(12-8-18)33-26-14-10-20(22-5-3-4-6-23(22)26)16-29-30-27(32)19-9-13-25(31)24(28)15-19/h3-17,31H,1-2H3,(H,30,32)/b29-16+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 458.95 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 59091617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).