5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid

C26H23ClN2O7 — CID 59092103

IUPAC5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid
SMILESCC(C)c1ccc(COc2c(C(=O)O)cc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cc2C(=O)O)cc1
InChIInChI=1S/C26H23ClN2O7/c1-14(2)17-5-3-15(4-6-17)13-36-23-19(25(32)33)9-16(10-20(23)26(34)35)12-28-29-24(31)18-7-8-22(30)21(27)11-18/h3-12,14,30H,13H2,1-2H3,(H,29,31)(H,32,33)(H,34,35)/b28-12+
InChIKeyQNBAYUPOCXRMHM-KVSWJAHQSA-N
MW510.93 g/mol
LogP4.91
Rot. Bonds9

About 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid

5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid (PubChem CID 59092103) has the molecular formula C26H23ClN2O7 and a molecular weight of 510.93 g/mol. Its IUPAC name is 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid
PubChem CID59092103
Molecular FormulaC26H23ClN2O7
Molecular Weight510.93 g/mol
Exact Mass510.12
IUPAC Name5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid
SMILESCC(C)c1ccc(COc2c(C(=O)O)cc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cc2C(=O)O)cc1
InChIInChI=1S/C26H23ClN2O7/c1-14(2)17-5-3-15(4-6-17)13-36-23-19(25(32)33)9-16(10-20(23)26(34)35)12-28-29-24(31)18-7-8-22(30)21(27)11-18/h3-12,14,30H,13H2,1-2H3,(H,29,31)(H,32,33)(H,34,35)/b28-12+
InChIKeyQNBAYUPOCXRMHM-KVSWJAHQSA-N
XLogP4.91
TPSA145.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 54.91
H-Bond Donors ≤ 54
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'}

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Related Compounds

3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 90718602
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092449
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
4-[[2-chloro-6-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5243084
3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59091617
3-chloro-N-[(E)-[4-[[4-(difluoromethoxy)phenyl]methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091622
3,4-dichloro-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]benzamide
CID 137173876
3-chloro-4-methyl-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126061831
3-chloro-4-hydroxy-N-[(E)-[4-(3-hydroxybut-1-ynyl)phenyl]methylideneamino]benzamide
CID 59092022
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 137160378

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid (CID 59092103) is 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid is CC(C)c1ccc(COc2c(C(=O)O)cc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is QNBAYUPOCXRMHM-KVSWJAHQSA-N. The full InChI is InChI=1S/C26H23ClN2O7/c1-14(2)17-5-3-15(4-6-17)13-36-23-19(25(32)33)9-16(10-20(23)26(34)35)12-28-29-24(31)18-7-8-22(30)21(27)11-18/h3-12,14,30H,13H2,1-2H3,(H,29,31)(H,32,33)(H,34,35)/b28-12+.
What are the key properties of 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid?
5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 510.93 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59092103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).