N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

C27H29ClN2O5 — CID 59092449

IUPACN-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H29ClN2O5/c1-27(2,3)20-9-6-17(7-10-20)16-35-25-23(33-4)12-18(13-24(25)34-5)15-29-30-26(32)19-8-11-22(31)21(28)14-19/h6-15,31H,16H2,1-5H3,(H,30,32)/b29-15+
InChIKeyGOFBHFPQERJAGS-WKULSOCRSA-N
MW496.99 g/mol
LogP5.70
Rot. Bonds8

About N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 59092449) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
PubChem CID59092449
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC NameN-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H29ClN2O5/c1-27(2,3)20-9-6-17(7-10-20)16-35-25-23(33-4)12-18(13-24(25)34-5)15-29-30-26(32)19-8-11-22(31)21(28)14-19/h6-15,31H,16H2,1-5H3,(H,30,32)/b29-15+
InChIKeyGOFBHFPQERJAGS-WKULSOCRSA-N
XLogP5.70
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.70
H-Bond Donors ≤ 52
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

4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-[(4-propan-2-ylphenyl)methoxy]benzene-1,3-dicarboxylic acid
CID 59092103
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2370993
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126312281
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329308
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338900
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341960

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 59092449) is N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is GOFBHFPQERJAGS-WKULSOCRSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-27(2,3)20-9-6-17(7-10-20)16-35-25-23(33-4)12-18(13-24(25)34-5)15-29-30-26(32)19-8-11-22(31)21(28)14-19/h6-15,31H,16H2,1-5H3,(H,30,32)/b29-15+.
What are the key properties of N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 496.99 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 59092449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).